4-(4-anilinophenyl)-4-(4-methylphenyl)-4-phenylbutanenitrile

C29H26N2 — CID 178068522

IUPAC4-(4-anilinophenyl)-4-(4-methylphenyl)-4-phenylbutanenitrile
SMILESCc1ccc(C(CCC#N)(c2ccccc2)c2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C29H26N2/c1-23-13-15-25(16-14-23)29(21-8-22-30,24-9-4-2-5-10-24)26-17-19-28(20-18-26)31-27-11-6-3-7-12-27/h2-7,9-20,31H,8,21H2,1H3
InChIKeyGCOVHDHYIJNSEA-UHFFFAOYSA-N
MW402.54 g/mol
LogP7.38
Rot. Bonds7

About 4-(4-anilinophenyl)-4-(4-methylphenyl)-4-phenylbutanenitrile

4-(4-anilinophenyl)-4-(4-methylphenyl)-4-phenylbutanenitrile (PubChem CID 178068522) has the molecular formula C29H26N2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 4-(4-anilinophenyl)-4-(4-methylphenyl)-4-phenylbutanenitrile.

Molecular Properties

Compound Name4-(4-anilinophenyl)-4-(4-methylphenyl)-4-phenylbutanenitrile
PubChem CID178068522
Molecular FormulaC29H26N2
Molecular Weight402.54 g/mol
Exact Mass402.21
IUPAC Name4-(4-anilinophenyl)-4-(4-methylphenyl)-4-phenylbutanenitrile
SMILESCc1ccc(C(CCC#N)(c2ccccc2)c2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C29H26N2/c1-23-13-15-25(16-14-23)29(21-8-22-30,24-9-4-2-5-10-24)26-17-19-28(20-18-26)31-27-11-6-3-7-12-27/h2-7,9-20,31H,8,21H2,1H3
InChIKeyGCOVHDHYIJNSEA-UHFFFAOYSA-N
XLogP7.38
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-anilinophenyl)-4-(3-bromophenyl)-4-phenylbutanenitrile
CID 178068474
4-(4-anilinophenyl)-4-cyclohexyl-4-phenylbutanenitrile
CID 178068476
4-[1-(4-methylphenyl)-1-phenylpropyl]benzonitrile
CID 134172030
4-N-[4-(N-ethyl-4-methylanilino)phenyl]-1-N-phenylbenzene-1,4-diamine
CID 21276065
4-(5-phenylnonan-5-yl)-N-[4-(5-phenylnonan-5-yl)phenyl]aniline
CID 67826991
3-tert-butyl-N-(4-methylphenyl)aniline
CID 166638036
pentanenitrile;toluene
CID 158377987
4,4-difluoro-4-phenylbutanenitrile
CID 116840833
4,4-diphenyl-4-sulfanylbutanenitrile
CID 174714594
4-methyl-N-(4-methylphenyl)aniline;naphthalene
CID 174486958
4,4-dimethoxy-4-phenylbutanenitrile
CID 13065938
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715

Frequently Asked Questions

What is the IUPAC name of 4-(4-anilinophenyl)-4-(4-methylphenyl)-4-phenylbutanenitrile?
The IUPAC name of 4-(4-anilinophenyl)-4-(4-methylphenyl)-4-phenylbutanenitrile (CID 178068522) is 4-(4-anilinophenyl)-4-(4-methylphenyl)-4-phenylbutanenitrile.
What is the SMILES notation for 4-(4-anilinophenyl)-4-(4-methylphenyl)-4-phenylbutanenitrile?
The canonical SMILES for 4-(4-anilinophenyl)-4-(4-methylphenyl)-4-phenylbutanenitrile is Cc1ccc(C(CCC#N)(c2ccccc2)c2ccc(Nc3ccccc3)cc2)cc1.
What is the InChIKey of 4-(4-anilinophenyl)-4-(4-methylphenyl)-4-phenylbutanenitrile?
The InChIKey is GCOVHDHYIJNSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2/c1-23-13-15-25(16-14-23)29(21-8-22-30,24-9-4-2-5-10-24)26-17-19-28(20-18-26)31-27-11-6-3-7-12-27/h2-7,9-20,31H,8,21H2,1H3.
What are the key properties of 4-(4-anilinophenyl)-4-(4-methylphenyl)-4-phenylbutanenitrile?
4-(4-anilinophenyl)-4-(4-methylphenyl)-4-phenylbutanenitrile has a molecular weight of 402.54 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-anilinophenyl)-4-(4-methylphenyl)-4-phenylbutanenitrile is sourced from PubChem (CID 178068522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).