2-[(2E,4Z)-2-ethenyl-1-(2-methylphenyl)-1-phenylhexa-2,4-dienyl]-1,6-dimethylpyrene

C39H34 — CID 144842172

IUPAC2-[(2E,4Z)-2-ethenyl-1-(2-methylphenyl)-1-phenylhexa-2,4-dienyl]-1,6-dimethylpyrene
SMILESC=C/C(=C\C=C/C)C(c1ccccc1)(c1ccccc1C)c1cc2ccc3c(C)ccc4ccc(c1C)c2c43
InChIInChI=1S/C39H34/c1-6-8-15-31(7-2)39(32-16-10-9-11-17-32,35-18-13-12-14-27(35)4)36-25-30-22-23-33-26(3)19-20-29-21-24-34(28(36)5)38(30)37(29)33/h6-25H,2H2,1,3-5H3/b8-6-,31-15+
InChIKeyODBAYSYMVRPRKU-ITUZULMDSA-N
MW502.70 g/mol
LogP10.53
Rot. Bonds6

About 2-[(2E,4Z)-2-ethenyl-1-(2-methylphenyl)-1-phenylhexa-2,4-dienyl]-1,6-dimethylpyrene

2-[(2E,4Z)-2-ethenyl-1-(2-methylphenyl)-1-phenylhexa-2,4-dienyl]-1,6-dimethylpyrene (PubChem CID 144842172) has the molecular formula C39H34 and a molecular weight of 502.70 g/mol. Its IUPAC name is 2-[(2E,4Z)-2-ethenyl-1-(2-methylphenyl)-1-phenylhexa-2,4-dienyl]-1,6-dimethylpyrene.

Molecular Properties

Compound Name2-[(2E,4Z)-2-ethenyl-1-(2-methylphenyl)-1-phenylhexa-2,4-dienyl]-1,6-dimethylpyrene
PubChem CID144842172
Molecular FormulaC39H34
Molecular Weight502.70 g/mol
Exact Mass502.27
IUPAC Name2-[(2E,4Z)-2-ethenyl-1-(2-methylphenyl)-1-phenylhexa-2,4-dienyl]-1,6-dimethylpyrene
SMILESC=C/C(=C\C=C/C)C(c1ccccc1)(c1ccccc1C)c1cc2ccc3c(C)ccc4ccc(c1C)c2c43
InChIInChI=1S/C39H34/c1-6-8-15-31(7-2)39(32-16-10-9-11-17-32,35-18-13-12-14-27(35)4)36-25-30-22-23-33-26(3)19-20-29-21-24-34(28(36)5)38(30)37(29)33/h6-25H,2H2,1,3-5H3/b8-6-,31-15+
InChIKeyODBAYSYMVRPRKU-ITUZULMDSA-N
XLogP10.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'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-[(2E,4Z)-2-ethenyl-1-(2-methylphenyl)-1-phenylhexa-2,4-dienyl]-1,6-dimethylpyrene?
The IUPAC name of 2-[(2E,4Z)-2-ethenyl-1-(2-methylphenyl)-1-phenylhexa-2,4-dienyl]-1,6-dimethylpyrene (CID 144842172) is 2-[(2E,4Z)-2-ethenyl-1-(2-methylphenyl)-1-phenylhexa-2,4-dienyl]-1,6-dimethylpyrene.
What is the SMILES notation for 2-[(2E,4Z)-2-ethenyl-1-(2-methylphenyl)-1-phenylhexa-2,4-dienyl]-1,6-dimethylpyrene?
The canonical SMILES for 2-[(2E,4Z)-2-ethenyl-1-(2-methylphenyl)-1-phenylhexa-2,4-dienyl]-1,6-dimethylpyrene is C=C/C(=C\C=C/C)C(c1ccccc1)(c1ccccc1C)c1cc2ccc3c(C)ccc4ccc(c1C)c2c43.
What is the InChIKey of 2-[(2E,4Z)-2-ethenyl-1-(2-methylphenyl)-1-phenylhexa-2,4-dienyl]-1,6-dimethylpyrene?
The InChIKey is ODBAYSYMVRPRKU-ITUZULMDSA-N. The full InChI is InChI=1S/C39H34/c1-6-8-15-31(7-2)39(32-16-10-9-11-17-32,35-18-13-12-14-27(35)4)36-25-30-22-23-33-26(3)19-20-29-21-24-34(28(36)5)38(30)37(29)33/h6-25H,2H2,1,3-5H3/b8-6-,31-15+.
What are the key properties of 2-[(2E,4Z)-2-ethenyl-1-(2-methylphenyl)-1-phenylhexa-2,4-dienyl]-1,6-dimethylpyrene?
2-[(2E,4Z)-2-ethenyl-1-(2-methylphenyl)-1-phenylhexa-2,4-dienyl]-1,6-dimethylpyrene has a molecular weight of 502.70 g/mol, XLogP of 10.53, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-2-ethenyl-1-(2-methylphenyl)-1-phenylhexa-2,4-dienyl]-1,6-dimethylpyrene is sourced from PubChem (CID 144842172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).