1-methyl-4-[(1E)-3,4,4-triphenylbuta-1,3-dienyl]benzene

C29H24 — CID 12662107

IUPAC1-methyl-4-[(1E)-3,4,4-triphenylbuta-1,3-dienyl]benzene
SMILESCc1ccc(/C=C/C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H24/c1-23-17-19-24(20-18-23)21-22-28(25-11-5-2-6-12-25)29(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-22H,1H3/b22-21+
InChIKeyRXADBUKBINOHJC-QURGRASLSA-N
MW372.51 g/mol
LogP7.67
Rot. Bonds5

About 1-methyl-4-[(1E)-3,4,4-triphenylbuta-1,3-dienyl]benzene

1-methyl-4-[(1E)-3,4,4-triphenylbuta-1,3-dienyl]benzene (PubChem CID 12662107) has the molecular formula C29H24 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-methyl-4-[(1E)-3,4,4-triphenylbuta-1,3-dienyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[(1E)-3,4,4-triphenylbuta-1,3-dienyl]benzene
PubChem CID12662107
Molecular FormulaC29H24
Molecular Weight372.51 g/mol
Exact Mass372.19
IUPAC Name1-methyl-4-[(1E)-3,4,4-triphenylbuta-1,3-dienyl]benzene
SMILESCc1ccc(/C=C/C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H24/c1-23-17-19-24(20-18-23)21-22-28(25-11-5-2-6-12-25)29(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-22H,1H3/b22-21+
InChIKeyRXADBUKBINOHJC-QURGRASLSA-N
XLogP7.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(1E)-3,4,4-triphenylbuta-1,3-dienyl]benzene?
The IUPAC name of 1-methyl-4-[(1E)-3,4,4-triphenylbuta-1,3-dienyl]benzene (CID 12662107) is 1-methyl-4-[(1E)-3,4,4-triphenylbuta-1,3-dienyl]benzene.
What is the SMILES notation for 1-methyl-4-[(1E)-3,4,4-triphenylbuta-1,3-dienyl]benzene?
The canonical SMILES for 1-methyl-4-[(1E)-3,4,4-triphenylbuta-1,3-dienyl]benzene is Cc1ccc(/C=C/C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-methyl-4-[(1E)-3,4,4-triphenylbuta-1,3-dienyl]benzene?
The InChIKey is RXADBUKBINOHJC-QURGRASLSA-N. The full InChI is InChI=1S/C29H24/c1-23-17-19-24(20-18-23)21-22-28(25-11-5-2-6-12-25)29(26-13-7-3-8-14-26)27-15-9-4-10-16-27/h2-22H,1H3/b22-21+.
What are the key properties of 1-methyl-4-[(1E)-3,4,4-triphenylbuta-1,3-dienyl]benzene?
1-methyl-4-[(1E)-3,4,4-triphenylbuta-1,3-dienyl]benzene has a molecular weight of 372.51 g/mol, XLogP of 7.67, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(1E)-3,4,4-triphenylbuta-1,3-dienyl]benzene is sourced from PubChem (CID 12662107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).