N-methyl-4-[(2E,4E)-5-(4-methylphenyl)-1,5-diphenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-imine

C31H27N — CID 20686379

IUPACN-methyl-4-[(2E,4E)-5-(4-methylphenyl)-1,5-diphenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-imine
SMILESCN=C1C=CC(=C(/C=C/C=C(\c2ccccc2)c2ccc(C)cc2)c2ccccc2)C=C1
InChIInChI=1S/C31H27N/c1-24-16-18-27(19-17-24)30(25-10-5-3-6-11-25)14-9-15-31(26-12-7-4-8-13-26)28-20-22-29(32-2)23-21-28/h3-23H,1-2H3/b15-9+,30-14+,31-28-,32-29+
InChIKeyLURLRKVNTZEIQA-ICABXICTSA-N
MW413.56 g/mol
LogP7.63
Rot. Bonds5

About N-methyl-4-[(2E,4E)-5-(4-methylphenyl)-1,5-diphenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-imine

N-methyl-4-[(2E,4E)-5-(4-methylphenyl)-1,5-diphenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-imine (PubChem CID 20686379) has the molecular formula C31H27N and a molecular weight of 413.56 g/mol. Its IUPAC name is N-methyl-4-[(2E,4E)-5-(4-methylphenyl)-1,5-diphenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-imine.

Molecular Properties

Compound NameN-methyl-4-[(2E,4E)-5-(4-methylphenyl)-1,5-diphenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-imine
PubChem CID20686379
Molecular FormulaC31H27N
Molecular Weight413.56 g/mol
Exact Mass413.21
IUPAC NameN-methyl-4-[(2E,4E)-5-(4-methylphenyl)-1,5-diphenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-imine
SMILESCN=C1C=CC(=C(/C=C/C=C(\c2ccccc2)c2ccc(C)cc2)c2ccccc2)C=C1
InChIInChI=1S/C31H27N/c1-24-16-18-27(19-17-24)30(25-10-5-3-6-11-25)14-9-15-31(26-12-7-4-8-13-26)28-20-22-29(32-2)23-21-28/h3-23H,1-2H3/b15-9+,30-14+,31-28-,32-29+
InChIKeyLURLRKVNTZEIQA-ICABXICTSA-N
XLogP7.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

dimethyl-[4-[5-(4-methylphenyl)-1,5-diphenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 58900957
diethyl-[4-[1-(4-methoxyphenyl)-5,5-bis(4-methylphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 58427612
1,4-bis[(1E,3E)-1-(4-methylphenyl)-4-phenylbuta-1,3-dienyl]benzene
CID 11730962
[(3E)-1,6,6-triphenylhexa-1,3,5-trienyl]benzene
CID 15791647
4-[(2E)-5,5-bis[4-(diethylamino)phenyl]-1-(4-iminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-diethylaniline
CID 88906596
4-[(4-methyliminocyclohexa-2,5-dien-1-ylidene)-phenylmethyl]aniline
CID 70648511
4-[4,4-bis(4-methylphenyl)-1-phenylbuta-1,3-dienyl]-N,N-dipropylaniline
CID 54020177
(2E,4E)-5-(3-cyanophenyl)-5-(4-methylphenyl)penta-2,4-dienoic acid
CID 87599452
1-methyl-4-[(2E,4E)-5-phenylhexa-2,4-dien-2-yl]benzene
CID 143180234
1-methyl-4-[(E)-1-phenylbut-1-enyl]benzene
CID 102093677
4-methyl-N-(4-methylphenyl)-N-[4-(1-phenylbuta-1,3-dienyl)phenyl]aniline
CID 173389994
N-[(Z)-3,3-bis(4-methylphenyl)prop-2-enylideneamino]-N-phenylaniline
CID 91118877

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(2E,4E)-5-(4-methylphenyl)-1,5-diphenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-imine?
The IUPAC name of N-methyl-4-[(2E,4E)-5-(4-methylphenyl)-1,5-diphenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-imine (CID 20686379) is N-methyl-4-[(2E,4E)-5-(4-methylphenyl)-1,5-diphenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-imine.
What is the SMILES notation for N-methyl-4-[(2E,4E)-5-(4-methylphenyl)-1,5-diphenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-imine?
The canonical SMILES for N-methyl-4-[(2E,4E)-5-(4-methylphenyl)-1,5-diphenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-imine is CN=C1C=CC(=C(/C=C/C=C(\c2ccccc2)c2ccc(C)cc2)c2ccccc2)C=C1.
What is the InChIKey of N-methyl-4-[(2E,4E)-5-(4-methylphenyl)-1,5-diphenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-imine?
The InChIKey is LURLRKVNTZEIQA-ICABXICTSA-N. The full InChI is InChI=1S/C31H27N/c1-24-16-18-27(19-17-24)30(25-10-5-3-6-11-25)14-9-15-31(26-12-7-4-8-13-26)28-20-22-29(32-2)23-21-28/h3-23H,1-2H3/b15-9+,30-14+,31-28-,32-29+.
What are the key properties of N-methyl-4-[(2E,4E)-5-(4-methylphenyl)-1,5-diphenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-imine?
N-methyl-4-[(2E,4E)-5-(4-methylphenyl)-1,5-diphenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-imine has a molecular weight of 413.56 g/mol, XLogP of 7.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(2E,4E)-5-(4-methylphenyl)-1,5-diphenylpenta-2,4-dienylidene]cyclohexa-2,5-dien-1-imine is sourced from PubChem (CID 20686379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).