4-[1-(4-cyanophenyl)-3-methylnaphthalen-2-yl]benzonitrile

C25H16N2 — CID 122383144

IUPAC4-[1-(4-cyanophenyl)-3-methylnaphthalen-2-yl]benzonitrile
SMILESCc1cc2ccccc2c(-c2ccc(C#N)cc2)c1-c1ccc(C#N)cc1
InChIInChI=1S/C25H16N2/c1-17-14-22-4-2-3-5-23(22)25(21-12-8-19(16-27)9-13-21)24(17)20-10-6-18(15-26)7-11-20/h2-14H,1H3
InChIKeyONXBMEAQMVUKOB-UHFFFAOYSA-N
MW344.42 g/mol
LogP6.23
Rot. Bonds2

About 4-[1-(4-cyanophenyl)-3-methylnaphthalen-2-yl]benzonitrile

4-[1-(4-cyanophenyl)-3-methylnaphthalen-2-yl]benzonitrile (PubChem CID 122383144) has the molecular formula C25H16N2 and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-[1-(4-cyanophenyl)-3-methylnaphthalen-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(4-cyanophenyl)-3-methylnaphthalen-2-yl]benzonitrile
PubChem CID122383144
Molecular FormulaC25H16N2
Molecular Weight344.42 g/mol
Exact Mass344.13
IUPAC Name4-[1-(4-cyanophenyl)-3-methylnaphthalen-2-yl]benzonitrile
SMILESCc1cc2ccccc2c(-c2ccc(C#N)cc2)c1-c1ccc(C#N)cc1
InChIInChI=1S/C25H16N2/c1-17-14-22-4-2-3-5-23(22)25(21-12-8-19(16-27)9-13-21)24(17)20-10-6-18(15-26)7-11-20/h2-14H,1H3
InChIKeyONXBMEAQMVUKOB-UHFFFAOYSA-N
XLogP6.23
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.42
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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4-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]benzonitrile
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1-(4-chlorophenyl)-2,3-dimethylnaphthalene
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4-anthracen-1-ylbenzonitrile
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acetonitrile;9-anthracen-9-ylanthracene
CID 71362371
(4-cyanophenyl)methyl-ethyl-(4-tetracen-5-ylphenyl)sulfanium
CID 19993401
4-[3-(bromomethyl)isoquinolin-4-yl]benzonitrile
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3-methyl-2-phenylnaphthalen-1-ol
CID 68536757
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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-cyanophenyl)-3-methylnaphthalen-2-yl]benzonitrile?
The IUPAC name of 4-[1-(4-cyanophenyl)-3-methylnaphthalen-2-yl]benzonitrile (CID 122383144) is 4-[1-(4-cyanophenyl)-3-methylnaphthalen-2-yl]benzonitrile.
What is the SMILES notation for 4-[1-(4-cyanophenyl)-3-methylnaphthalen-2-yl]benzonitrile?
The canonical SMILES for 4-[1-(4-cyanophenyl)-3-methylnaphthalen-2-yl]benzonitrile is Cc1cc2ccccc2c(-c2ccc(C#N)cc2)c1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(4-cyanophenyl)-3-methylnaphthalen-2-yl]benzonitrile?
The InChIKey is ONXBMEAQMVUKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N2/c1-17-14-22-4-2-3-5-23(22)25(21-12-8-19(16-27)9-13-21)24(17)20-10-6-18(15-26)7-11-20/h2-14H,1H3.
What are the key properties of 4-[1-(4-cyanophenyl)-3-methylnaphthalen-2-yl]benzonitrile?
4-[1-(4-cyanophenyl)-3-methylnaphthalen-2-yl]benzonitrile has a molecular weight of 344.42 g/mol, XLogP of 6.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-cyanophenyl)-3-methylnaphthalen-2-yl]benzonitrile is sourced from PubChem (CID 122383144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).