1-[(1E,3E)-4-diphenylphosphoryl-4-(4-methylphenyl)buta-1,3-dienyl]-4-methylbenzene

C30H27OP — CID 11532149

IUPAC1-[(1E,3E)-4-diphenylphosphoryl-4-(4-methylphenyl)buta-1,3-dienyl]-4-methylbenzene
SMILESCc1ccc(/C=C/C=C(\c2ccc(C)cc2)P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H27OP/c1-24-16-20-26(21-17-24)10-9-15-30(27-22-18-25(2)19-23-27)32(31,28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-23H,1-2H3/b10-9+,30-15+
InChIKeyQTNGQAGJZXELGE-IMDKXTBQSA-N
MW434.52 g/mol
LogP7.37
Rot. Bonds6

About 1-[(1E,3E)-4-diphenylphosphoryl-4-(4-methylphenyl)buta-1,3-dienyl]-4-methylbenzene

1-[(1E,3E)-4-diphenylphosphoryl-4-(4-methylphenyl)buta-1,3-dienyl]-4-methylbenzene (PubChem CID 11532149) has the molecular formula C30H27OP and a molecular weight of 434.52 g/mol. Its IUPAC name is 1-[(1E,3E)-4-diphenylphosphoryl-4-(4-methylphenyl)buta-1,3-dienyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[(1E,3E)-4-diphenylphosphoryl-4-(4-methylphenyl)buta-1,3-dienyl]-4-methylbenzene
PubChem CID11532149
Molecular FormulaC30H27OP
Molecular Weight434.52 g/mol
Exact Mass434.18
IUPAC Name1-[(1E,3E)-4-diphenylphosphoryl-4-(4-methylphenyl)buta-1,3-dienyl]-4-methylbenzene
SMILESCc1ccc(/C=C/C=C(\c2ccc(C)cc2)P(=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H27OP/c1-24-16-20-26(21-17-24)10-9-15-30(27-22-18-25(2)19-23-27)32(31,28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-23H,1-2H3/b10-9+,30-15+
InChIKeyQTNGQAGJZXELGE-IMDKXTBQSA-N
XLogP7.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.52
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[(1E,3E)-1-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]benzene
CID 11730962
1-methyl-4-(4-phenylpenta-1,3-dienyl)benzene
CID 54269613
(2Z,4E)-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 54612350
(2E,4Z)-1-(4-methylphenyl)-5-phenylpenta-2,4-dien-1-one
CID 92526505
N-(2,2-dichloro-1-diphenylphosphorylethenyl)-4-methylbenzamide
CID 3090259
(E,E)-N-diphenylphosphoryl-4-(4-methylphenyl)but-3-en-2-imine
CID 10666173
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
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
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
(Z)-3-(4-methylphenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 12643319

Frequently Asked Questions

What is the IUPAC name of 1-[(1E,3E)-4-diphenylphosphoryl-4-(4-methylphenyl)buta-1,3-dienyl]-4-methylbenzene?
The IUPAC name of 1-[(1E,3E)-4-diphenylphosphoryl-4-(4-methylphenyl)buta-1,3-dienyl]-4-methylbenzene (CID 11532149) is 1-[(1E,3E)-4-diphenylphosphoryl-4-(4-methylphenyl)buta-1,3-dienyl]-4-methylbenzene.
What is the SMILES notation for 1-[(1E,3E)-4-diphenylphosphoryl-4-(4-methylphenyl)buta-1,3-dienyl]-4-methylbenzene?
The canonical SMILES for 1-[(1E,3E)-4-diphenylphosphoryl-4-(4-methylphenyl)buta-1,3-dienyl]-4-methylbenzene is Cc1ccc(/C=C/C=C(\c2ccc(C)cc2)P(=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[(1E,3E)-4-diphenylphosphoryl-4-(4-methylphenyl)buta-1,3-dienyl]-4-methylbenzene?
The InChIKey is QTNGQAGJZXELGE-IMDKXTBQSA-N. The full InChI is InChI=1S/C30H27OP/c1-24-16-20-26(21-17-24)10-9-15-30(27-22-18-25(2)19-23-27)32(31,28-11-5-3-6-12-28)29-13-7-4-8-14-29/h3-23H,1-2H3/b10-9+,30-15+.
What are the key properties of 1-[(1E,3E)-4-diphenylphosphoryl-4-(4-methylphenyl)buta-1,3-dienyl]-4-methylbenzene?
1-[(1E,3E)-4-diphenylphosphoryl-4-(4-methylphenyl)buta-1,3-dienyl]-4-methylbenzene has a molecular weight of 434.52 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E,3E)-4-diphenylphosphoryl-4-(4-methylphenyl)buta-1,3-dienyl]-4-methylbenzene is sourced from PubChem (CID 11532149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).