2-amino-4-(4-chlorophenyl)-6-phenylbenzene-1,3-dicarbonitrile

C20H12ClN3 — CID 690033

IUPAC2-amino-4-(4-chlorophenyl)-6-phenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)c(C#N)c1N
InChIInChI=1S/C20H12ClN3/c21-15-8-6-14(7-9-15)17-10-16(13-4-2-1-3-5-13)18(11-22)20(24)19(17)12-23/h1-10H,24H2
InChIKeySBMLICRGHZARTK-UHFFFAOYSA-N
MW329.79 g/mol
LogP5.00
Rot. Bonds2

About 2-amino-4-(4-chlorophenyl)-6-phenylbenzene-1,3-dicarbonitrile

2-amino-4-(4-chlorophenyl)-6-phenylbenzene-1,3-dicarbonitrile (PubChem CID 690033) has the molecular formula C20H12ClN3 and a molecular weight of 329.79 g/mol. Its IUPAC name is 2-amino-4-(4-chlorophenyl)-6-phenylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-chlorophenyl)-6-phenylbenzene-1,3-dicarbonitrile
PubChem CID690033
Molecular FormulaC20H12ClN3
Molecular Weight329.79 g/mol
Exact Mass329.07
IUPAC Name2-amino-4-(4-chlorophenyl)-6-phenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)c(C#N)c1N
InChIInChI=1S/C20H12ClN3/c21-15-8-6-14(7-9-15)17-10-16(13-4-2-1-3-5-13)18(11-22)20(24)19(17)12-23/h1-10H,24H2
InChIKeySBMLICRGHZARTK-UHFFFAOYSA-N
XLogP5.00
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-chlorophenyl)-6-phenylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-chlorophenyl)-6-phenylbenzene-1,3-dicarbonitrile (CID 690033) is 2-amino-4-(4-chlorophenyl)-6-phenylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-chlorophenyl)-6-phenylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-chlorophenyl)-6-phenylbenzene-1,3-dicarbonitrile is N#Cc1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)c(C#N)c1N.
What is the InChIKey of 2-amino-4-(4-chlorophenyl)-6-phenylbenzene-1,3-dicarbonitrile?
The InChIKey is SBMLICRGHZARTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3/c21-15-8-6-14(7-9-15)17-10-16(13-4-2-1-3-5-13)18(11-22)20(24)19(17)12-23/h1-10H,24H2.
What are the key properties of 2-amino-4-(4-chlorophenyl)-6-phenylbenzene-1,3-dicarbonitrile?
2-amino-4-(4-chlorophenyl)-6-phenylbenzene-1,3-dicarbonitrile has a molecular weight of 329.79 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-chlorophenyl)-6-phenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 690033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).