2-(6-bromo-2,3-dimethyl-4-phenylphenyl)naphthalene-1-carbonitrile

C25H18BrN — CID 175005896

IUPAC2-(6-bromo-2,3-dimethyl-4-phenylphenyl)naphthalene-1-carbonitrile
SMILESCc1c(-c2ccccc2)cc(Br)c(-c2ccc3ccccc3c2C#N)c1C
InChIInChI=1S/C25H18BrN/c1-16-17(2)25(24(26)14-22(16)18-8-4-3-5-9-18)21-13-12-19-10-6-7-11-20(19)23(21)15-27/h3-14H,1-2H3
InChIKeyLGTNRKVTUQLBHO-UHFFFAOYSA-N
MW412.33 g/mol
LogP7.42
Rot. Bonds2

About 2-(6-bromo-2,3-dimethyl-4-phenylphenyl)naphthalene-1-carbonitrile

2-(6-bromo-2,3-dimethyl-4-phenylphenyl)naphthalene-1-carbonitrile (PubChem CID 175005896) has the molecular formula C25H18BrN and a molecular weight of 412.33 g/mol. Its IUPAC name is 2-(6-bromo-2,3-dimethyl-4-phenylphenyl)naphthalene-1-carbonitrile.

Molecular Properties

Compound Name2-(6-bromo-2,3-dimethyl-4-phenylphenyl)naphthalene-1-carbonitrile
PubChem CID175005896
Molecular FormulaC25H18BrN
Molecular Weight412.33 g/mol
Exact Mass411.06
IUPAC Name2-(6-bromo-2,3-dimethyl-4-phenylphenyl)naphthalene-1-carbonitrile
SMILESCc1c(-c2ccccc2)cc(Br)c(-c2ccc3ccccc3c2C#N)c1C
InChIInChI=1S/C25H18BrN/c1-16-17(2)25(24(26)14-22(16)18-8-4-3-5-9-18)21-13-12-19-10-6-7-11-20(19)23(21)15-27/h3-14H,1-2H3
InChIKeyLGTNRKVTUQLBHO-UHFFFAOYSA-N
XLogP7.42
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.33
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2,3-dimethyl-4-phenylphenyl)naphthalene-1-carbonitrile?
The IUPAC name of 2-(6-bromo-2,3-dimethyl-4-phenylphenyl)naphthalene-1-carbonitrile (CID 175005896) is 2-(6-bromo-2,3-dimethyl-4-phenylphenyl)naphthalene-1-carbonitrile.
What is the SMILES notation for 2-(6-bromo-2,3-dimethyl-4-phenylphenyl)naphthalene-1-carbonitrile?
The canonical SMILES for 2-(6-bromo-2,3-dimethyl-4-phenylphenyl)naphthalene-1-carbonitrile is Cc1c(-c2ccccc2)cc(Br)c(-c2ccc3ccccc3c2C#N)c1C.
What is the InChIKey of 2-(6-bromo-2,3-dimethyl-4-phenylphenyl)naphthalene-1-carbonitrile?
The InChIKey is LGTNRKVTUQLBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN/c1-16-17(2)25(24(26)14-22(16)18-8-4-3-5-9-18)21-13-12-19-10-6-7-11-20(19)23(21)15-27/h3-14H,1-2H3.
What are the key properties of 2-(6-bromo-2,3-dimethyl-4-phenylphenyl)naphthalene-1-carbonitrile?
2-(6-bromo-2,3-dimethyl-4-phenylphenyl)naphthalene-1-carbonitrile has a molecular weight of 412.33 g/mol, XLogP of 7.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2,3-dimethyl-4-phenylphenyl)naphthalene-1-carbonitrile is sourced from PubChem (CID 175005896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).