2-[bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]methyl]-1-ethyl-3-methylbenzene

C42H38 — CID 58876629

IUPAC2-[bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]methyl]-1-ethyl-3-methylbenzene
SMILESCCc1cccc(C)c1C(c1ccc(/C=C/C=C/c2ccccc2)cc1)c1ccc(/C=C/C=C/c2ccccc2)cc1
InChIInChI=1S/C42H38/c1-3-38-24-14-15-33(2)41(38)42(39-29-25-36(26-30-39)22-12-10-20-34-16-6-4-7-17-34)40-31-27-37(28-32-40)23-13-11-21-35-18-8-5-9-19-35/h4-32,42H,3H2,1-2H3/b20-10+,21-11+,22-12+,23-13+
InChIKeyKOJRMOWZMQLRQX-GADKKREASA-N
MW542.77 g/mol
LogP11.19
Rot. Bonds10

About 2-[bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]methyl]-1-ethyl-3-methylbenzene

2-[bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]methyl]-1-ethyl-3-methylbenzene (PubChem CID 58876629) has the molecular formula C42H38 and a molecular weight of 542.77 g/mol. Its IUPAC name is 2-[bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]methyl]-1-ethyl-3-methylbenzene.

Molecular Properties

Compound Name2-[bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]methyl]-1-ethyl-3-methylbenzene
PubChem CID58876629
Molecular FormulaC42H38
Molecular Weight542.77 g/mol
Exact Mass542.30
IUPAC Name2-[bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]methyl]-1-ethyl-3-methylbenzene
SMILESCCc1cccc(C)c1C(c1ccc(/C=C/C=C/c2ccccc2)cc1)c1ccc(/C=C/C=C/c2ccccc2)cc1
InChIInChI=1S/C42H38/c1-3-38-24-14-15-33(2)41(38)42(39-29-25-36(26-30-39)22-12-10-20-34-16-6-4-7-17-34)40-31-27-37(28-32-40)23-13-11-21-35-18-8-5-9-19-35/h4-32,42H,3H2,1-2H3/b20-10+,21-11+,22-12+,23-13+
InChIKeyKOJRMOWZMQLRQX-GADKKREASA-N
XLogP11.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]methyl]-1-ethyl-3-methylbenzene?
The IUPAC name of 2-[bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]methyl]-1-ethyl-3-methylbenzene (CID 58876629) is 2-[bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]methyl]-1-ethyl-3-methylbenzene.
What is the SMILES notation for 2-[bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]methyl]-1-ethyl-3-methylbenzene?
The canonical SMILES for 2-[bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]methyl]-1-ethyl-3-methylbenzene is CCc1cccc(C)c1C(c1ccc(/C=C/C=C/c2ccccc2)cc1)c1ccc(/C=C/C=C/c2ccccc2)cc1.
What is the InChIKey of 2-[bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]methyl]-1-ethyl-3-methylbenzene?
The InChIKey is KOJRMOWZMQLRQX-GADKKREASA-N. The full InChI is InChI=1S/C42H38/c1-3-38-24-14-15-33(2)41(38)42(39-29-25-36(26-30-39)22-12-10-20-34-16-6-4-7-17-34)40-31-27-37(28-32-40)23-13-11-21-35-18-8-5-9-19-35/h4-32,42H,3H2,1-2H3/b20-10+,21-11+,22-12+,23-13+.
What are the key properties of 2-[bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]methyl]-1-ethyl-3-methylbenzene?
2-[bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]methyl]-1-ethyl-3-methylbenzene has a molecular weight of 542.77 g/mol, XLogP of 11.19, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]methyl]-1-ethyl-3-methylbenzene is sourced from PubChem (CID 58876629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).