1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phenyl]ethenyl]phenyl]ethenyl]benzene

C39H44 — CID 176697380

IUPAC1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/c1ccc(/C=C/c2ccc(/C=C/c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C39H44/c1-31(2)9-6-10-32(3)11-7-12-33(4)13-8-14-35-19-21-37(22-20-35)25-26-39-29-27-38(28-30-39)24-23-36-17-15-34(5)16-18-36/h8-9,11,13-30H,6-7,10,12H2,1-5H3/b14-8+,24-23+,26-25+,32-11+,33-13+
InChIKeyNOEVJKCRDLRTFY-RJVOHODYSA-N
MW512.78 g/mol
LogP11.77
Rot. Bonds12

About 1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phenyl]ethenyl]phenyl]ethenyl]benzene

1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phenyl]ethenyl]phenyl]ethenyl]benzene (PubChem CID 176697380) has the molecular formula C39H44 and a molecular weight of 512.78 g/mol. Its IUPAC name is 1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phenyl]ethenyl]phenyl]ethenyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
PubChem CID176697380
Molecular FormulaC39H44
Molecular Weight512.78 g/mol
Exact Mass512.34
IUPAC Name1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/c1ccc(/C=C/c2ccc(/C=C/c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C39H44/c1-31(2)9-6-10-32(3)11-7-12-33(4)13-8-14-35-19-21-37(22-20-35)25-26-39-29-27-38(28-30-39)24-23-36-17-15-34(5)16-18-36/h8-9,11,13-30H,6-7,10,12H2,1-5H3/b14-8+,24-23+,26-25+,32-11+,33-13+
InChIKeyNOEVJKCRDLRTFY-RJVOHODYSA-N
XLogP11.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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1-methyl-4-[(2R,5E,9E,13E,17E)-6,10,14,18,22-pentamethyltricosa-5,9,13,17,21-pentaen-2-yl]benzene
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N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methylaniline
CID 173081680
2-[(3E)-4,8-dimethylnona-1,3,7-trienyl]furan
CID 162340732
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 173324782
6,10,14,18-tetramethylnonadeca-3,5,9,13,17-pentaen-2-one
CID 54479411
1-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]benzene
CID 15545601

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phenyl]ethenyl]phenyl]ethenyl]benzene?
The IUPAC name of 1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phenyl]ethenyl]phenyl]ethenyl]benzene (CID 176697380) is 1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phenyl]ethenyl]phenyl]ethenyl]benzene.
What is the SMILES notation for 1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phenyl]ethenyl]phenyl]ethenyl]benzene?
The canonical SMILES for 1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phenyl]ethenyl]phenyl]ethenyl]benzene is CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/c1ccc(/C=C/c2ccc(/C=C/c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phenyl]ethenyl]phenyl]ethenyl]benzene?
The InChIKey is NOEVJKCRDLRTFY-RJVOHODYSA-N. The full InChI is InChI=1S/C39H44/c1-31(2)9-6-10-32(3)11-7-12-33(4)13-8-14-35-19-21-37(22-20-35)25-26-39-29-27-38(28-30-39)24-23-36-17-15-34(5)16-18-36/h8-9,11,13-30H,6-7,10,12H2,1-5H3/b14-8+,24-23+,26-25+,32-11+,33-13+.
What are the key properties of 1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phenyl]ethenyl]phenyl]ethenyl]benzene?
1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phenyl]ethenyl]phenyl]ethenyl]benzene has a molecular weight of 512.78 g/mol, XLogP of 11.77, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(E)-2-[4-[(E)-2-[4-[(1E,3E,7E)-4,8,12-trimethyltrideca-1,3,7,11-tetraenyl]phenyl]ethenyl]phenyl]ethenyl]benzene is sourced from PubChem (CID 176697380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).