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

C21H15N3 — CID 880489

IUPAC2-amino-4-(4-methylphenyl)-6-phenylbenzene-1,3-dicarbonitrile
SMILESCc1ccc(-c2cc(-c3ccccc3)c(C#N)c(N)c2C#N)cc1
InChIInChI=1S/C21H15N3/c1-14-7-9-16(10-8-14)18-11-17(15-5-3-2-4-6-15)19(12-22)21(24)20(18)13-23/h2-11H,24H2,1H3
InChIKeyUPHPXVHCNQTCMZ-UHFFFAOYSA-N
MW309.37 g/mol
LogP4.65
Rot. Bonds2

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

2-amino-4-(4-methylphenyl)-6-phenylbenzene-1,3-dicarbonitrile (PubChem CID 880489) has the molecular formula C21H15N3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-amino-4-(4-methylphenyl)-6-phenylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-methylphenyl)-6-phenylbenzene-1,3-dicarbonitrile
PubChem CID880489
Molecular FormulaC21H15N3
Molecular Weight309.37 g/mol
Exact Mass309.13
IUPAC Name2-amino-4-(4-methylphenyl)-6-phenylbenzene-1,3-dicarbonitrile
SMILESCc1ccc(-c2cc(-c3ccccc3)c(C#N)c(N)c2C#N)cc1
InChIInChI=1S/C21H15N3/c1-14-7-9-16(10-8-14)18-11-17(15-5-3-2-4-6-15)19(12-22)21(24)20(18)13-23/h2-11H,24H2,1H3
InChIKeyUPHPXVHCNQTCMZ-UHFFFAOYSA-N
XLogP4.65
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.65
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-methylphenyl)-6-phenylbenzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-4-(4-methylphenyl)-6-phenylbenzene-1,3-dicarbonitrile (CID 880489) is 2-amino-4-(4-methylphenyl)-6-phenylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(4-methylphenyl)-6-phenylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-4-(4-methylphenyl)-6-phenylbenzene-1,3-dicarbonitrile is Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(N)c2C#N)cc1.
What is the InChIKey of 2-amino-4-(4-methylphenyl)-6-phenylbenzene-1,3-dicarbonitrile?
The InChIKey is UPHPXVHCNQTCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3/c1-14-7-9-16(10-8-14)18-11-17(15-5-3-2-4-6-15)19(12-22)21(24)20(18)13-23/h2-11H,24H2,1H3.
What are the key properties of 2-amino-4-(4-methylphenyl)-6-phenylbenzene-1,3-dicarbonitrile?
2-amino-4-(4-methylphenyl)-6-phenylbenzene-1,3-dicarbonitrile has a molecular weight of 309.37 g/mol, XLogP of 4.65, 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-methylphenyl)-6-phenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 880489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).