4-[(4-cyanophenyl)-(4-phenylphenyl)methyl]benzonitrile

C27H18N2 — CID 150609775

IUPAC4-[(4-cyanophenyl)-(4-phenylphenyl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccc(C#N)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H18N2/c28-18-20-6-10-24(11-7-20)27(25-12-8-21(19-29)9-13-25)26-16-14-23(15-17-26)22-4-2-1-3-5-22/h1-17,27H
InChIKeyITQBNNLJPIXDAS-UHFFFAOYSA-N
MW370.46 g/mol
LogP6.28
Rot. Bonds4

About 4-[(4-cyanophenyl)-(4-phenylphenyl)methyl]benzonitrile

4-[(4-cyanophenyl)-(4-phenylphenyl)methyl]benzonitrile (PubChem CID 150609775) has the molecular formula C27H18N2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 4-[(4-cyanophenyl)-(4-phenylphenyl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4-cyanophenyl)-(4-phenylphenyl)methyl]benzonitrile
PubChem CID150609775
Molecular FormulaC27H18N2
Molecular Weight370.46 g/mol
Exact Mass370.15
IUPAC Name4-[(4-cyanophenyl)-(4-phenylphenyl)methyl]benzonitrile
SMILESN#Cc1ccc(C(c2ccc(C#N)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H18N2/c28-18-20-6-10-24(11-7-20)27(25-12-8-21(19-29)9-13-25)26-16-14-23(15-17-26)22-4-2-1-3-5-22/h1-17,27H
InChIKeyITQBNNLJPIXDAS-UHFFFAOYSA-N
XLogP6.28
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.46
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyanophenyl)-(4-phenylphenyl)methyl]benzonitrile?
The IUPAC name of 4-[(4-cyanophenyl)-(4-phenylphenyl)methyl]benzonitrile (CID 150609775) is 4-[(4-cyanophenyl)-(4-phenylphenyl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4-cyanophenyl)-(4-phenylphenyl)methyl]benzonitrile?
The canonical SMILES for 4-[(4-cyanophenyl)-(4-phenylphenyl)methyl]benzonitrile is N#Cc1ccc(C(c2ccc(C#N)cc2)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 4-[(4-cyanophenyl)-(4-phenylphenyl)methyl]benzonitrile?
The InChIKey is ITQBNNLJPIXDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2/c28-18-20-6-10-24(11-7-20)27(25-12-8-21(19-29)9-13-25)26-16-14-23(15-17-26)22-4-2-1-3-5-22/h1-17,27H.
What are the key properties of 4-[(4-cyanophenyl)-(4-phenylphenyl)methyl]benzonitrile?
4-[(4-cyanophenyl)-(4-phenylphenyl)methyl]benzonitrile has a molecular weight of 370.46 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyanophenyl)-(4-phenylphenyl)methyl]benzonitrile is sourced from PubChem (CID 150609775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).