NP-MRD: Showing NP-Card for 1,1',4,4',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-2,2'-biphenalene (NP0172764)

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Record Information

Version

2.0

Created at

2022-09-03 09:45:53 UTC

Updated at

2022-09-03 09:45:53 UTC

NP-MRD ID

NP0172764

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,1',4,4',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-2,2'-biphenalene

Description

1,1',4,4',9,9'-Hexamethoxy-3,3'-bis(4-methoxyphenyl)-4H,4'H,5H,5'H,6H,6'H-2,2'-biphenalene belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group. 1,1',4,4',9,9'-Hexamethoxy-3,3'-bis(4-methoxyphenyl)-4H,4'H,5H,5'H,6H,6'H-2,2'-biphenalene is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161521472D          

 54 61  0  0  0  0            999 V2000
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  6 27  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004161521472D          

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  1  2  1  0  0  0  0
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 44 54  2  0  0  0  0
 32 54  1  0  0  0  0
 38 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0172764

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CCC2=CC=C(OC)C3=C(OC)C(C4=C(OC)C5=C(OC)C=CC6=C5C(C(CC6)OC)=C4C4=CC=C(OC)C=C4)=C(C4=CC=C(OC)C=C4)C1=C23

> <INCHI_IDENTIFIER>
InChI=1S/C46H46O8/c1-47-29-17-9-25(10-18-29)37-39-31(49-3)21-13-27-15-23-33(51-5)41(35(27)39)45(53-7)43(37)44-38(26-11-19-30(48-2)20-12-26)40-32(50-4)22-14-28-16-24-34(52-6)42(36(28)40)46(44)54-8/h9-12,15-20,23-24,31-32H,13-14,21-22H2,1-8H3

> <INCHI_KEY>
CDRLSKPOGDTLPE-UHFFFAOYSA-N

> <FORMULA>
C46H46O8

> <MOLECULAR_WEIGHT>
726.866

> <EXACT_MASS>
726.319268441

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
79.69718240540828

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6,7-trimethoxy-9-(4-methoxyphenyl)-8-[3,6,7-trimethoxy-4-(4-methoxyphenyl)-2,3-dihydro-1H-phenalen-5-yl]-2,3-dihydro-1H-phenalene

> <ALOGPS_LOGP>
6.89

> <JCHEM_LOGP>
8.787849776666668

> <ALOGPS_LOGS>
-7.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.650364132109248

> <JCHEM_POLAR_SURFACE_AREA>
73.84000000000002

> <JCHEM_REFRACTIVITY>
211.44199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4,9-trimethoxy-3-(4-methoxyphenyl)-2-[1,4,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-2-yl]-5,6-dihydro-4H-phenalene

> <JCHEM_VEBER_RULE>
0

$$$$

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      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -9.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.499  -6.299   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.833  -7.069   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.786  -4.877   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -3.067  -3.363   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.631  -4.789   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.703  -5.559   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   27                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   27                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   28                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   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                                                       
CONECT   26   17    3   27                                                  
CONECT   27   26    6   12                                                  
CONECT   28   16   29   45                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   54                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   54                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   54                                                  
CONECT   45   44   28   46                                                  
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   52                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   49   53                                                       
CONECT   53   52   46                                                       
CONECT   54   44   32   38                                                  
MASTER        0    0    0    0    0    0    0    0   54    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₄₆O₈

Average Mass

726.8660 Da

Monoisotopic Mass

726.31927 Da

IUPAC Name

1,6,7-trimethoxy-9-(4-methoxyphenyl)-8-[3,6,7-trimethoxy-4-(4-methoxyphenyl)-2,3-dihydro-1H-phenalen-5-yl]-2,3-dihydro-1H-phenalene

Traditional Name

1,4,9-trimethoxy-3-(4-methoxyphenyl)-2-[1,4,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-2-yl]-5,6-dihydro-4H-phenalene

CAS Registry Number

Not Available

SMILES

COC1CCC2=CC=C(OC)C3=C(OC)C(C4=C(OC)C5=C(OC)C=CC6=C5C(C(CC6)OC)=C4C4=CC=C(OC)C=C4)=C(C4=CC=C(OC)C=C4)C1=C23

InChI Identifier

InChI=1S/C46H46O8/c1-47-29-17-9-25(10-18-29)37-39-31(49-3)21-13-27-15-23-33(51-5)41(35(27)39)45(53-7)43(37)44-38(26-11-19-30(48-2)20-12-26)40-32(50-4)22-14-28-16-24-34(52-6)42(36(28)40)46(44)54-8/h9-12,15-20,23-24,31-32H,13-14,21-22H2,1-8H3

InChI Key

CDRLSKPOGDTLPE-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenylnaphthalene
Phenalane
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	6.89	ALOGPS
logP	8.79	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	73.84 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	211.44 m³·mol⁻¹	ChemAxon
Polarizability	79.7 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

21726993

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,1',4,4',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-2,2'-biphenalene (NP0172764)

MOL for NP0172764 (1,1',4,4',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-2,2'-biphenalene)

3D MOL for NP0172764 (1,1',4,4',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-2,2'-biphenalene)

3D SDF for NP0172764 (1,1',4,4',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-2,2'-biphenalene)

3D-SDF for NP0172764 (1,1',4,4',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-2,2'-biphenalene)

PDB for NP0172764 (1,1',4,4',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-2,2'-biphenalene)

3D PDB for NP0172764 (1,1',4,4',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-2,2'-biphenalene)

SMILES for NP0172764 (1,1',4,4',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-2,2'-biphenalene)

INCHI for NP0172764 (1,1',4,4',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-2,2'-biphenalene)

Structure for NP0172764 (1,1',4,4',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-2,2'-biphenalene)

3D Structure for NP0172764 (1,1',4,4',9,9'-hexamethoxy-3,3'-bis(4-methoxyphenyl)-4h,4'h,5h,5'h,6h,6'h-2,2'-biphenalene)