1-ethyl-3-[(1E,5E)-6-(3-ethyl-2-phenylphenyl)hexa-1,5-dien-3-ynyl]-2-phenylbenzene

C34H30 — CID 173308927

IUPAC1-ethyl-3-[(1E,5E)-6-(3-ethyl-2-phenylphenyl)hexa-1,5-dien-3-ynyl]-2-phenylbenzene
SMILESCCc1cccc(/C=C/C#C/C=C/c2cccc(CC)c2-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C34H30/c1-3-27-23-15-25-31(33(27)29-19-11-7-12-20-29)17-9-5-6-10-18-32-26-16-24-28(4-2)34(32)30-21-13-8-14-22-30/h7-26H,3-4H2,1-2H3/b17-9+,18-10+
InChIKeyGRTQOQMYAGMDSK-BEQMOXJMSA-N
MW438.61 g/mol
LogP8.88
Rot. Bonds6

About 1-ethyl-3-[(1E,5E)-6-(3-ethyl-2-phenylphenyl)hexa-1,5-dien-3-ynyl]-2-phenylbenzene

1-ethyl-3-[(1E,5E)-6-(3-ethyl-2-phenylphenyl)hexa-1,5-dien-3-ynyl]-2-phenylbenzene (PubChem CID 173308927) has the molecular formula C34H30 and a molecular weight of 438.61 g/mol. Its IUPAC name is 1-ethyl-3-[(1E,5E)-6-(3-ethyl-2-phenylphenyl)hexa-1,5-dien-3-ynyl]-2-phenylbenzene.

Molecular Properties

Compound Name1-ethyl-3-[(1E,5E)-6-(3-ethyl-2-phenylphenyl)hexa-1,5-dien-3-ynyl]-2-phenylbenzene
PubChem CID173308927
Molecular FormulaC34H30
Molecular Weight438.61 g/mol
Exact Mass438.23
IUPAC Name1-ethyl-3-[(1E,5E)-6-(3-ethyl-2-phenylphenyl)hexa-1,5-dien-3-ynyl]-2-phenylbenzene
SMILESCCc1cccc(/C=C/C#C/C=C/c2cccc(CC)c2-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C34H30/c1-3-27-23-15-25-31(33(27)29-19-11-7-12-20-29)17-9-5-6-10-18-32-26-16-24-28(4-2)34(32)30-21-13-8-14-22-30/h7-26H,3-4H2,1-2H3/b17-9+,18-10+
InChIKeyGRTQOQMYAGMDSK-BEQMOXJMSA-N
XLogP8.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1E,5E)-6-(3-ethyl-2-phenylphenyl)hexa-1,5-dien-3-ynyl]-2-phenylbenzene?
The IUPAC name of 1-ethyl-3-[(1E,5E)-6-(3-ethyl-2-phenylphenyl)hexa-1,5-dien-3-ynyl]-2-phenylbenzene (CID 173308927) is 1-ethyl-3-[(1E,5E)-6-(3-ethyl-2-phenylphenyl)hexa-1,5-dien-3-ynyl]-2-phenylbenzene.
What is the SMILES notation for 1-ethyl-3-[(1E,5E)-6-(3-ethyl-2-phenylphenyl)hexa-1,5-dien-3-ynyl]-2-phenylbenzene?
The canonical SMILES for 1-ethyl-3-[(1E,5E)-6-(3-ethyl-2-phenylphenyl)hexa-1,5-dien-3-ynyl]-2-phenylbenzene is CCc1cccc(/C=C/C#C/C=C/c2cccc(CC)c2-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 1-ethyl-3-[(1E,5E)-6-(3-ethyl-2-phenylphenyl)hexa-1,5-dien-3-ynyl]-2-phenylbenzene?
The InChIKey is GRTQOQMYAGMDSK-BEQMOXJMSA-N. The full InChI is InChI=1S/C34H30/c1-3-27-23-15-25-31(33(27)29-19-11-7-12-20-29)17-9-5-6-10-18-32-26-16-24-28(4-2)34(32)30-21-13-8-14-22-30/h7-26H,3-4H2,1-2H3/b17-9+,18-10+.
What are the key properties of 1-ethyl-3-[(1E,5E)-6-(3-ethyl-2-phenylphenyl)hexa-1,5-dien-3-ynyl]-2-phenylbenzene?
1-ethyl-3-[(1E,5E)-6-(3-ethyl-2-phenylphenyl)hexa-1,5-dien-3-ynyl]-2-phenylbenzene has a molecular weight of 438.61 g/mol, XLogP of 8.88, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1E,5E)-6-(3-ethyl-2-phenylphenyl)hexa-1,5-dien-3-ynyl]-2-phenylbenzene is sourced from PubChem (CID 173308927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).