NP-MRD: Showing NP-Card for 6,8-bis(4-methoxyphenyl)-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium (NP0285510)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 13:42:43 UTC

Updated at

2022-09-09 13:42:43 UTC

NP-MRD ID

NP0285510

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6,8-bis(4-methoxyphenyl)-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium

Description

6,8-Bis(4-methoxyphenyl)-2,3-dihydro-1H-4λ⁵-indolizin-4-ylium belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. 6,8-bis(4-methoxyphenyl)-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium is found in Ficus septica. 6,8-Bis(4-methoxyphenyl)-2,3-dihydro-1H-4λ⁵-indolizin-4-ylium is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161516492D          

 25 28  0  0  0  0            999 V2000
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
M  CHG  1  16   1
M  END

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
   -7.2945    1.9144    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0931    2.4739    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9167    1.7398    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832    0.4173    0.5588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7069   -0.3245    0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514    0.2587   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3353   -0.5037   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    0.0997    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0696   -0.6469   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.0706    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    1.2839   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150    1.9936   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064    1.4887    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8956    2.1493    0.6356 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2076    3.3854    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726    0.2847    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3025   -0.4329    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0125   -2.0023   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029   -2.5765   -0.4467 N   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3518   -1.8593   -0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0962   -3.9960   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431   -4.1878   -1.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0868   -3.0472   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018    1.5786   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793    2.3183   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0626    1.3627    1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8001    1.2890    0.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9635    2.7402    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7823   -0.0472    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655   -1.3545    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    1.1635    0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    1.7216   -1.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8906    2.9390   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3360    3.4190   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8643    3.4288   -1.0123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884    4.2479    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380   -0.1507    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892   -1.3880    1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317   -2.3306   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -4.5516    0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   -4.3157   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -5.1808   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -4.1795   -2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -3.4345    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9126   -2.7133   -1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7454    2.0994   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7842    3.3555   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 24  1  0
 24 25  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 18  2  0
 18 23  1  0
 23 22  1  0
 22 21  1  0
 21 19  1  0
 19 20  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 25  3  1  0
 20  7  1  0
 17 10  1  0
 19 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
 24 46  1  0
 25 47  1  0
  8 31  1  0
 23 44  1  0
 23 45  1  0
 22 42  1  0
 22 43  1  0
 21 40  1  0
 21 41  1  0
 20 39  1  0
 11 32  1  0
 12 33  1  0
 15 34  1  0
 15 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
M  CHG  1  19   1
M  END


  Mrv1533004161516492D          

 25 28  0  0  0  0            999 V2000
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -2.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -3.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 18 25  1  0  0  0  0
M  CHG  1  16   1
M  END
> <DATABASE_ID>
NP0285510

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=C2CCC[N+]2=C1)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22NO2/c1-24-19-9-5-16(6-10-19)18-14-21(22-4-3-13-23(22)15-18)17-7-11-20(25-2)12-8-17/h5-12,14-15H,3-4,13H2,1-2H3/q+1

> <INCHI_KEY>
BXPLIZNAHZWDSZ-UHFFFAOYSA-N

> <FORMULA>
C22H22NO2

> <MOLECULAR_WEIGHT>
332.422

> <EXACT_MASS>
332.164505373

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.74088117981546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,8-bis(4-methoxyphenyl)-2,3-dihydro-1H-4λ⁵-indolizin-4-ylium

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.3161628471384114

> <ALOGPS_LOGS>
-7.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.528652752186841

> <JCHEM_POLAR_SURFACE_AREA>
22.34

> <JCHEM_REFRACTIVITY>
100.9916

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,8-bis(4-methoxyphenyl)-2,3-dihydro-1H-4λ⁵-indolizin-4-ylium

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      11.592   8.233   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.592   6.693   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       3.590   3.613   0.000  0.00  0.00           N+1
HETATM   17  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.924  -0.237   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.258  -1.007   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.258  -2.547   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924  -3.317   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.924  -4.857   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.258  -5.627   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.590  -2.547   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.590  -1.007   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   17                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   17                                                  
CONECT   17   16    9                                                       
CONECT   18   11   19   25                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   18                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₂NO₂

Average Mass

332.4220 Da

Monoisotopic Mass

332.16451 Da

IUPAC Name

6,8-bis(4-methoxyphenyl)-2,3-dihydro-1H-4λ⁵-indolizin-4-ylium

Traditional Name

6,8-bis(4-methoxyphenyl)-2,3-dihydro-1H-4λ⁵-indolizin-4-ylium

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=CC(=C2CCC[N+]2=C1)C1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C22H22NO2/c1-24-19-9-5-16(6-10-19)18-14-21(22-4-3-13-23(22)15-18)17-7-11-20(25-2)12-8-17/h5-12,14-15H,3-4,13H2,1-2H3/q+1

InChI Key

BXPLIZNAHZWDSZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ficus septica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

3-phenylpyridine
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyridinium
Heteroaromatic compound
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.08	ALOGPS
logP	-0.32	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	22.34 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	100.99 m³·mol⁻¹	ChemAxon
Polarizability	38.74 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9976276

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6,8-bis(4-methoxyphenyl)-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium (NP0285510)

MOL for NP0285510 (6,8-bis(4-methoxyphenyl)-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium)

3D MOL for NP0285510 (6,8-bis(4-methoxyphenyl)-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium)

3D SDF for NP0285510 (6,8-bis(4-methoxyphenyl)-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium)

3D-SDF for NP0285510 (6,8-bis(4-methoxyphenyl)-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium)

PDB for NP0285510 (6,8-bis(4-methoxyphenyl)-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium)

3D PDB for NP0285510 (6,8-bis(4-methoxyphenyl)-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium)

SMILES for NP0285510 (6,8-bis(4-methoxyphenyl)-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium)

INCHI for NP0285510 (6,8-bis(4-methoxyphenyl)-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium)

Structure for NP0285510 (6,8-bis(4-methoxyphenyl)-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium)

3D Structure for NP0285510 (6,8-bis(4-methoxyphenyl)-2,3-dihydro-1h-4λ⁵-indolizin-4-ylium)