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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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).