4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile

C23H14BrN — CID 139525986

IUPAC4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3c(Br)ccc4ccccc34)cc2)cc1
InChIInChI=1S/C23H14BrN/c24-22-14-13-19-3-1-2-4-21(19)23(22)20-11-9-18(10-12-20)17-7-5-16(15-25)6-8-17/h1-14H
InChIKeyKBFHJYGXZQKHQF-UHFFFAOYSA-N
MW384.28 g/mol
LogP6.81
Rot. Bonds2

About 4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile

4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile (PubChem CID 139525986) has the molecular formula C23H14BrN and a molecular weight of 384.28 g/mol. Its IUPAC name is 4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile
PubChem CID139525986
Molecular FormulaC23H14BrN
Molecular Weight384.28 g/mol
Exact Mass383.03
IUPAC Name4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3c(Br)ccc4ccccc34)cc2)cc1
InChIInChI=1S/C23H14BrN/c24-22-14-13-19-3-1-2-4-21(19)23(22)20-11-9-18(10-12-20)17-7-5-16(15-25)6-8-17/h1-14H
InChIKeyKBFHJYGXZQKHQF-UHFFFAOYSA-N
XLogP6.81
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.28
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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3-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]benzonitrile;3-[4-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]benzonitrile;4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]benzonitrile;4-[3-[4-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]phenyl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile?
The IUPAC name of 4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile (CID 139525986) is 4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3c(Br)ccc4ccccc34)cc2)cc1.
What is the InChIKey of 4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile?
The InChIKey is KBFHJYGXZQKHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN/c24-22-14-13-19-3-1-2-4-21(19)23(22)20-11-9-18(10-12-20)17-7-5-16(15-25)6-8-17/h1-14H.
What are the key properties of 4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile?
4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile has a molecular weight of 384.28 g/mol, XLogP of 6.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-bromonaphthalen-1-yl)phenyl]benzonitrile is sourced from PubChem (CID 139525986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).