2-amino-6-methyl-4,6-diphenylcyclohexa-2,4-diene-1,1,3-tricarbonitrile

C22H16N4 — CID 629439

IUPAC2-amino-6-methyl-4,6-diphenylcyclohexa-2,4-diene-1,1,3-tricarbonitrile
SMILESCC1(c2ccccc2)C=C(c2ccccc2)C(C#N)=C(N)C1(C#N)C#N
InChIInChI=1S/C22H16N4/c1-21(17-10-6-3-7-11-17)12-18(16-8-4-2-5-9-16)19(13-23)20(26)22(21,14-24)15-25/h2-12H,26H2,1H3
InChIKeyZGNIHRDVKKGEEH-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.81
Rot. Bonds2

About 2-amino-6-methyl-4,6-diphenylcyclohexa-2,4-diene-1,1,3-tricarbonitrile

2-amino-6-methyl-4,6-diphenylcyclohexa-2,4-diene-1,1,3-tricarbonitrile (PubChem CID 629439) has the molecular formula C22H16N4 and a molecular weight of 336.40 g/mol. Its IUPAC name is 2-amino-6-methyl-4,6-diphenylcyclohexa-2,4-diene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-amino-6-methyl-4,6-diphenylcyclohexa-2,4-diene-1,1,3-tricarbonitrile
PubChem CID629439
Molecular FormulaC22H16N4
Molecular Weight336.40 g/mol
Exact Mass336.14
IUPAC Name2-amino-6-methyl-4,6-diphenylcyclohexa-2,4-diene-1,1,3-tricarbonitrile
SMILESCC1(c2ccccc2)C=C(c2ccccc2)C(C#N)=C(N)C1(C#N)C#N
InChIInChI=1S/C22H16N4/c1-21(17-10-6-3-7-11-17)12-18(16-8-4-2-5-9-16)19(13-23)20(26)22(21,14-24)15-25/h2-12H,26H2,1H3
InChIKeyZGNIHRDVKKGEEH-UHFFFAOYSA-N
XLogP3.81
TPSA97.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_ene_amine_A(56)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-methyl-4,6-diphenylcyclohexa-2,4-diene-1,1,3-tricarbonitrile?
The IUPAC name of 2-amino-6-methyl-4,6-diphenylcyclohexa-2,4-diene-1,1,3-tricarbonitrile (CID 629439) is 2-amino-6-methyl-4,6-diphenylcyclohexa-2,4-diene-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-amino-6-methyl-4,6-diphenylcyclohexa-2,4-diene-1,1,3-tricarbonitrile?
The canonical SMILES for 2-amino-6-methyl-4,6-diphenylcyclohexa-2,4-diene-1,1,3-tricarbonitrile is CC1(c2ccccc2)C=C(c2ccccc2)C(C#N)=C(N)C1(C#N)C#N.
What is the InChIKey of 2-amino-6-methyl-4,6-diphenylcyclohexa-2,4-diene-1,1,3-tricarbonitrile?
The InChIKey is ZGNIHRDVKKGEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4/c1-21(17-10-6-3-7-11-17)12-18(16-8-4-2-5-9-16)19(13-23)20(26)22(21,14-24)15-25/h2-12H,26H2,1H3.
What are the key properties of 2-amino-6-methyl-4,6-diphenylcyclohexa-2,4-diene-1,1,3-tricarbonitrile?
2-amino-6-methyl-4,6-diphenylcyclohexa-2,4-diene-1,1,3-tricarbonitrile has a molecular weight of 336.40 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-methyl-4,6-diphenylcyclohexa-2,4-diene-1,1,3-tricarbonitrile is sourced from PubChem (CID 629439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).