4-(4-anilinophenyl)-4-(3-bromophenyl)-4-phenylbutanenitrile

C28H23BrN2 — CID 178068474

IUPAC4-(4-anilinophenyl)-4-(3-bromophenyl)-4-phenylbutanenitrile
SMILESN#CCCC(c1ccccc1)(c1ccc(Nc2ccccc2)cc1)c1cccc(Br)c1
InChIInChI=1S/C28H23BrN2/c29-25-12-7-11-24(21-25)28(19-8-20-30,22-9-3-1-4-10-22)23-15-17-27(18-16-23)31-26-13-5-2-6-14-26/h1-7,9-18,21,31H,8,19H2
InChIKeyPOEOXFGRVNMBBO-UHFFFAOYSA-N
MW467.41 g/mol
LogP7.83
Rot. Bonds7

About 4-(4-anilinophenyl)-4-(3-bromophenyl)-4-phenylbutanenitrile

4-(4-anilinophenyl)-4-(3-bromophenyl)-4-phenylbutanenitrile (PubChem CID 178068474) has the molecular formula C28H23BrN2 and a molecular weight of 467.41 g/mol. Its IUPAC name is 4-(4-anilinophenyl)-4-(3-bromophenyl)-4-phenylbutanenitrile.

Molecular Properties

Compound Name4-(4-anilinophenyl)-4-(3-bromophenyl)-4-phenylbutanenitrile
PubChem CID178068474
Molecular FormulaC28H23BrN2
Molecular Weight467.41 g/mol
Exact Mass466.10
IUPAC Name4-(4-anilinophenyl)-4-(3-bromophenyl)-4-phenylbutanenitrile
SMILESN#CCCC(c1ccccc1)(c1ccc(Nc2ccccc2)cc1)c1cccc(Br)c1
InChIInChI=1S/C28H23BrN2/c29-25-12-7-11-24(21-25)28(19-8-20-30,22-9-3-1-4-10-22)23-15-17-27(18-16-23)31-26-13-5-2-6-14-26/h1-7,9-18,21,31H,8,19H2
InChIKeyPOEOXFGRVNMBBO-UHFFFAOYSA-N
XLogP7.83
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.41
LogP ≤ 57.83
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-(4-methylphenyl)-4-phenylbutanenitrile
CID 178068522
4-(4-anilinophenyl)-4-cyclohexyl-4-phenylbutanenitrile
CID 178068476
3-bromo-N-phenylaniline
CID 14958606
4-(3-bromoanilino)-2-(trifluoromethyl)benzonitrile
CID 43138526
4-(3-bromoanilino)benzoic acid
CID 55049149
1-bromo-3-[(3-bromophenyl)-diphenylmethyl]benzene
CID 140824221
4,4-diphenyl-4-sulfanylbutanenitrile
CID 174714594
4,4-difluoro-4-phenylbutanenitrile
CID 116840833
4,4-dimethoxy-4-phenylbutanenitrile
CID 13065938
3-(3-bromophenyl)-3-phenylbutan-1-amine
CID 173451063
4-(5-phenylnonan-5-yl)-N-[4-(5-phenylnonan-5-yl)phenyl]aniline
CID 67826991
5-[1-(3-bromophenyl)ethylamino]-4,4-dimethylpentanenitrile
CID 113489727

Frequently Asked Questions

What is the IUPAC name of 4-(4-anilinophenyl)-4-(3-bromophenyl)-4-phenylbutanenitrile?
The IUPAC name of 4-(4-anilinophenyl)-4-(3-bromophenyl)-4-phenylbutanenitrile (CID 178068474) is 4-(4-anilinophenyl)-4-(3-bromophenyl)-4-phenylbutanenitrile.
What is the SMILES notation for 4-(4-anilinophenyl)-4-(3-bromophenyl)-4-phenylbutanenitrile?
The canonical SMILES for 4-(4-anilinophenyl)-4-(3-bromophenyl)-4-phenylbutanenitrile is N#CCCC(c1ccccc1)(c1ccc(Nc2ccccc2)cc1)c1cccc(Br)c1.
What is the InChIKey of 4-(4-anilinophenyl)-4-(3-bromophenyl)-4-phenylbutanenitrile?
The InChIKey is POEOXFGRVNMBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN2/c29-25-12-7-11-24(21-25)28(19-8-20-30,22-9-3-1-4-10-22)23-15-17-27(18-16-23)31-26-13-5-2-6-14-26/h1-7,9-18,21,31H,8,19H2.
What are the key properties of 4-(4-anilinophenyl)-4-(3-bromophenyl)-4-phenylbutanenitrile?
4-(4-anilinophenyl)-4-(3-bromophenyl)-4-phenylbutanenitrile has a molecular weight of 467.41 g/mol, XLogP of 7.83, 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-(3-bromophenyl)-4-phenylbutanenitrile is sourced from PubChem (CID 178068474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).