1,4-bis[(1E,3E)-1-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]benzene

C40H34 — CID 11730962

IUPAC1,4-bis[(1E,3E)-1-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]benzene
SMILESCc1ccc(/C(=C\C=C\c2ccccc2)c2ccc(/C(=C/C=C/c3ccccc3)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C40H34/c1-31-19-23-35(24-20-31)39(17-9-15-33-11-5-3-6-12-33)37-27-29-38(30-28-37)40(36-25-21-32(2)22-26-36)18-10-16-34-13-7-4-8-14-34/h3-30H,1-2H3/b15-9+,16-10+,39-17+,40-18+
InChIKeyBPYRQWXTSKKLEN-URUNXJQISA-N
MW514.71 g/mol
LogP10.59
Rot. Bonds8

About 1,4-bis[(1E,3E)-1-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]benzene

1,4-bis[(1E,3E)-1-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]benzene (PubChem CID 11730962) has the molecular formula C40H34 and a molecular weight of 514.71 g/mol. Its IUPAC name is 1,4-bis[(1E,3E)-1-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]benzene.

Molecular Properties

Compound Name1,4-bis[(1E,3E)-1-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]benzene
PubChem CID11730962
Molecular FormulaC40H34
Molecular Weight514.71 g/mol
Exact Mass514.27
IUPAC Name1,4-bis[(1E,3E)-1-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]benzene
SMILESCc1ccc(/C(=C\C=C\c2ccccc2)c2ccc(/C(=C/C=C/c3ccccc3)c3ccc(C)cc3)cc2)cc1
InChIInChI=1S/C40H34/c1-31-19-23-35(24-20-31)39(17-9-15-33-11-5-3-6-12-33)37-27-29-38(30-28-37)40(36-25-21-32(2)22-26-36)18-10-16-34-13-7-4-8-14-34/h3-30H,1-2H3/b15-9+,16-10+,39-17+,40-18+
InChIKeyBPYRQWXTSKKLEN-URUNXJQISA-N
XLogP10.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.71
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(4,4-diphenylbuta-1,3-dienyl)-4-(4-phenylbuta-1,3-dienyl)benzene
CID 173138979
N-[4-[2-[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]ethenyl]phenyl]-4-[2-(4-methylphenyl)ethenyl]-N-phenylaniline
CID 155077496
N-[2,2-bis(4-bromophenyl)ethenyl]-4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-phenylaniline
CID 23517941
N-[2,2-bis(4-fluorophenyl)ethenyl]-N-[4-[(1E)-4,4-diphenylbuta-1,3-dienyl]phenyl]-4-methylaniline
CID 23517958
1-methyl-4-(4-phenylpenta-1,3-dienyl)benzene
CID 54269613
4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N-tert-butylaniline
CID 23517911
N-[2,2-bis(4-methylphenyl)ethenyl]-4-[(1E)-4,4-diphenylbuta-1,3-dienyl]-N-(4-methoxyphenyl)aniline
CID 23517965
(2E,4Z)-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 92526505
4-(4,4-diphenylbuta-1,3-dienyl)-N,N-bis[4-(4,4-diphenylbuta-1,3-dienyl)phenyl]aniline;ethane
CID 163992333
(2Z,4E)-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 54612350
4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N,N-bis(4-methoxyphenyl)aniline
CID 87385829
1-(4,4-diphenylbuta-1,3-dienyl)-4-[2-(4-iodophenyl)ethenyl]benzene
CID 90306652

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(1E,3E)-1-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]benzene?
The IUPAC name of 1,4-bis[(1E,3E)-1-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]benzene (CID 11730962) is 1,4-bis[(1E,3E)-1-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]benzene.
What is the SMILES notation for 1,4-bis[(1E,3E)-1-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]benzene?
The canonical SMILES for 1,4-bis[(1E,3E)-1-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]benzene is Cc1ccc(/C(=C\C=C\c2ccccc2)c2ccc(/C(=C/C=C/c3ccccc3)c3ccc(C)cc3)cc2)cc1.
What is the InChIKey of 1,4-bis[(1E,3E)-1-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]benzene?
The InChIKey is BPYRQWXTSKKLEN-URUNXJQISA-N. The full InChI is InChI=1S/C40H34/c1-31-19-23-35(24-20-31)39(17-9-15-33-11-5-3-6-12-33)37-27-29-38(30-28-37)40(36-25-21-32(2)22-26-36)18-10-16-34-13-7-4-8-14-34/h3-30H,1-2H3/b15-9+,16-10+,39-17+,40-18+.
What are the key properties of 1,4-bis[(1E,3E)-1-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]benzene?
1,4-bis[(1E,3E)-1-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]benzene has a molecular weight of 514.71 g/mol, XLogP of 10.59, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(1E,3E)-1-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]benzene is sourced from PubChem (CID 11730962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).