4-[3-(N-phenylanilino)naphthalen-2-yl]benzonitrile

C29H20N2 — CID 155133337

IUPAC4-[3-(N-phenylanilino)naphthalen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3ccccc3cc2N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H20N2/c30-21-22-15-17-23(18-16-22)28-19-24-9-7-8-10-25(24)20-29(28)31(26-11-3-1-4-12-26)27-13-5-2-6-14-27/h1-20H
InChIKeyXJTJVYZOPIPTDV-UHFFFAOYSA-N
MW396.49 g/mol
LogP7.85
Rot. Bonds4

About 4-[3-(N-phenylanilino)naphthalen-2-yl]benzonitrile

4-[3-(N-phenylanilino)naphthalen-2-yl]benzonitrile (PubChem CID 155133337) has the molecular formula C29H20N2 and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[3-(N-phenylanilino)naphthalen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(N-phenylanilino)naphthalen-2-yl]benzonitrile
PubChem CID155133337
Molecular FormulaC29H20N2
Molecular Weight396.49 g/mol
Exact Mass396.16
IUPAC Name4-[3-(N-phenylanilino)naphthalen-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3ccccc3cc2N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H20N2/c30-21-22-15-17-23(18-16-22)28-19-24-9-7-8-10-25(24)20-29(28)31(26-11-3-1-4-12-26)27-13-5-2-6-14-27/h1-20H
InChIKeyXJTJVYZOPIPTDV-UHFFFAOYSA-N
XLogP7.85
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(N-(3-phenylnaphthalen-2-yl)anilino)benzonitrile
CID 155133342
4-[N-(4-isocyanophenyl)-4-(3-phenylnaphthalen-2-yl)anilino]benzonitrile;2-isocyano-N-phenyl-N-[4-(3-phenylnaphthalen-2-yl)phenyl]aniline;N-(4-isocyanophenyl)-N-phenyl-4-(3-phenylnaphthalen-2-yl)aniline;3-(N-[4-(3-phenylnaphthalen-2-yl)phenyl]anilino)benzonitrile
CID 160712006
4-[4-[4-(4-cyanophenyl)-3-methyl-N-[3-methyl-4-[4-(N-phenylanilino)phenyl]phenyl]anilino]-2-methylphenyl]benzonitrile
CID 122435879
3-N-(3-naphthalen-2-ylnaphthalen-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 176588172
4-[N-naphthalen-2-yl-4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]anilino]benzonitrile
CID 90837425
4-phenanthren-9-ylbenzonitrile
CID 89027020
1-N,3-N,4,6-tetraphenyl-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 118603843
4-[2-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-3-phenylanilino]benzonitrile
CID 170665986
3-[N-methyl-4-(N-naphthalen-1-yl-4-phenylanilino)anilino]benzonitrile;4-[N-methyl-4-(N-naphthalen-1-yl-4-phenylanilino)anilino]benzonitrile;1-N-methyl-4-N-naphthalen-2-yl-1-N-phenyl-4-N-(4-phenylphenyl)benzene-1,4-diamine
CID 161201075
4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile
CID 89061094
4-[3-(trifluoromethyl)naphthalen-2-yl]benzonitrile
CID 165178293
4-anthracen-1-ylbenzonitrile
CID 151714314

Frequently Asked Questions

What is the IUPAC name of 4-[3-(N-phenylanilino)naphthalen-2-yl]benzonitrile?
The IUPAC name of 4-[3-(N-phenylanilino)naphthalen-2-yl]benzonitrile (CID 155133337) is 4-[3-(N-phenylanilino)naphthalen-2-yl]benzonitrile.
What is the SMILES notation for 4-[3-(N-phenylanilino)naphthalen-2-yl]benzonitrile?
The canonical SMILES for 4-[3-(N-phenylanilino)naphthalen-2-yl]benzonitrile is N#Cc1ccc(-c2cc3ccccc3cc2N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[3-(N-phenylanilino)naphthalen-2-yl]benzonitrile?
The InChIKey is XJTJVYZOPIPTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2/c30-21-22-15-17-23(18-16-22)28-19-24-9-7-8-10-25(24)20-29(28)31(26-11-3-1-4-12-26)27-13-5-2-6-14-27/h1-20H.
What are the key properties of 4-[3-(N-phenylanilino)naphthalen-2-yl]benzonitrile?
4-[3-(N-phenylanilino)naphthalen-2-yl]benzonitrile has a molecular weight of 396.49 g/mol, XLogP of 7.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(N-phenylanilino)naphthalen-2-yl]benzonitrile is sourced from PubChem (CID 155133337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).