NP-MRD: Showing NP-Card for {6-[(3,6-diphenylhexa-1,5-dien-1-yl)oxy]-4-phenylhexa-1,5-dien-1-yl}benzene (NP0325651)

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Record Information

Version

2.0

Created at

2022-09-12 06:33:34 UTC

Updated at

2022-09-12 06:33:35 UTC

NP-MRD ID

NP0325651

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-[(3,6-diphenylhexa-1,5-dien-1-yl)oxy]-4-phenylhexa-1,5-dien-1-yl}benzene

Description

{6-[(3,6-Diphenylhexa-1,5-dien-1-yl)oxy]-4-phenylhexa-1,5-dien-1-yl}benzene belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. {6-[(3,6-diphenylhexa-1,5-dien-1-yl)oxy]-4-phenylhexa-1,5-dien-1-yl}benzene is found in Caulerpa racemosa. Based on a literature review very few articles have been published on {6-[(3,6-diphenylhexa-1,5-dien-1-yl)oxy]-4-phenylhexa-1,5-dien-1-yl}benzene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122208332D          

 37 40  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309122208332D          

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 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 10 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325651

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C(C=CC1=CC=CC=C1)C(C=COC=CC(CC=CC1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H34O/c1-5-15-31(16-6-1)19-13-25-35(33-21-9-3-10-22-33)27-29-37-30-28-36(34-23-11-4-12-24-34)26-14-20-32-17-7-2-8-18-32/h1-24,27-30,35-36H,25-26H2

> <INCHI_KEY>
HRSTZSSAHHJOTC-UHFFFAOYSA-N

> <FORMULA>
C36H34O

> <MOLECULAR_WEIGHT>
482.667

> <EXACT_MASS>
482.260965715

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
56.2876407190508

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(3,6-diphenylhexa-1,5-dien-1-yl)oxy]-4-phenylhexa-1,5-dien-1-yl}benzene

> <JCHEM_LOGP>
10.014528314333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.143040026449187

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
160.26229999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(3,6-diphenylhexa-1,5-dien-1-yl)oxy]-4-phenylhexa-1,5-dien-1-yl}benzene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002  10.780   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  13.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    1   10                                                       
CONECT   10    9   11   32                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   16   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   10   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₄O

Average Mass

482.6670 Da

Monoisotopic Mass

482.26097 Da

IUPAC Name

{6-[(3,6-diphenylhexa-1,5-dien-1-yl)oxy]-4-phenylhexa-1,5-dien-1-yl}benzene

Traditional Name

{6-[(3,6-diphenylhexa-1,5-dien-1-yl)oxy]-4-phenylhexa-1,5-dien-1-yl}benzene

CAS Registry Number

Not Available

SMILES

C(C=CC1=CC=CC=C1)C(C=COC=CC(CC=CC1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C36H34O/c1-5-15-31(16-6-1)19-13-25-35(33-21-9-3-10-22-33)27-29-37-30-28-36(34-23-11-4-12-24-34)26-14-20-32-17-7-2-8-18-32/h1-24,27-30,35-36H,25-26H2

InChI Key

HRSTZSSAHHJOTC-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
Caulerpa racemosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	10.01	ChemAxon
pKa (Strongest Basic)	-5.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	160.26 m³·mol⁻¹	ChemAxon
Polarizability	56.29 Å³	ChemAxon
Number of Rings	4	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

163192256

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {6-[(3,6-diphenylhexa-1,5-dien-1-yl)oxy]-4-phenylhexa-1,5-dien-1-yl}benzene (NP0325651)

MOL for NP0325651 ({6-[(3,6-diphenylhexa-1,5-dien-1-yl)oxy]-4-phenylhexa-1,5-dien-1-yl}benzene)

3D MOL for NP0325651 ({6-[(3,6-diphenylhexa-1,5-dien-1-yl)oxy]-4-phenylhexa-1,5-dien-1-yl}benzene)

3D SDF for NP0325651 ({6-[(3,6-diphenylhexa-1,5-dien-1-yl)oxy]-4-phenylhexa-1,5-dien-1-yl}benzene)

3D-SDF for NP0325651 ({6-[(3,6-diphenylhexa-1,5-dien-1-yl)oxy]-4-phenylhexa-1,5-dien-1-yl}benzene)

PDB for NP0325651 ({6-[(3,6-diphenylhexa-1,5-dien-1-yl)oxy]-4-phenylhexa-1,5-dien-1-yl}benzene)

3D PDB for NP0325651 ({6-[(3,6-diphenylhexa-1,5-dien-1-yl)oxy]-4-phenylhexa-1,5-dien-1-yl}benzene)

SMILES for NP0325651 ({6-[(3,6-diphenylhexa-1,5-dien-1-yl)oxy]-4-phenylhexa-1,5-dien-1-yl}benzene)

INCHI for NP0325651 ({6-[(3,6-diphenylhexa-1,5-dien-1-yl)oxy]-4-phenylhexa-1,5-dien-1-yl}benzene)

Structure for NP0325651 ({6-[(3,6-diphenylhexa-1,5-dien-1-yl)oxy]-4-phenylhexa-1,5-dien-1-yl}benzene)

3D Structure for NP0325651 ({6-[(3,6-diphenylhexa-1,5-dien-1-yl)oxy]-4-phenylhexa-1,5-dien-1-yl}benzene)