4-[cyano-[2,6-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile

C23H3F6N7 — CID 176690036

About 4-[cyano-[2,6-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile

4-[cyano-[2,6-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile (PubChem CID 176690036) has the molecular formula C23H3F6N7 and a molecular weight of 491.31 g/mol. Its IUPAC name is 4-[cyano-[2,6-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[cyano-[2,6-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
• PubChem CID: 176690036
• Molecular Formula: C23H3F6N7
• Molecular Weight: 491.31 g/mol
• Exact Mass: 491.04
• IUPAC Name: 4-[cyano-[2,6-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
• SMILES: N#CC(C#N)=c1cc(C#N)c(=C(C#N)c2c(C(F)(F)F)cc(C#N)c(C(F)(F)F)c2C#N)c(C#N)c1
• InChI: InChI=1S/C23H3F6N7/c24-22(25,26)18-3-14(6-32)21(23(27,28)29)17(10-36)20(18)16(9-35)19-12(4-30)1-11(2-13(19)5-31)15(7-33)8-34/h1-3H
• InChIKey: GQSYSJGVCRPSQP-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 166.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.31
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[cyano-[2,6-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile?

The IUPAC name of 4-[cyano-[2,6-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile (CID 176690036) is 4-[cyano-[2,6-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-[cyano-[2,6-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile?

The canonical SMILES for 4-[cyano-[2,6-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile is N#CC(C#N)=c1cc(C#N)c(=C(C#N)c2c(C(F)(F)F)cc(C#N)c(C(F)(F)F)c2C#N)c(C#N)c1.

What is the InChIKey of 4-[cyano-[2,6-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile?

The InChIKey is GQSYSJGVCRPSQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H3F6N7/c24-22(25,26)18-3-14(6-32)21(23(27,28)29)17(10-36)20(18)16(9-35)19-12(4-30)1-11(2-13(19)5-31)15(7-33)8-34/h1-3H.

What are the key properties of 4-[cyano-[2,6-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile?

4-[cyano-[2,6-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile has a molecular weight of 491.31 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyano-[2,6-dicyano-4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]methyl]-2,5-bis(trifluoromethyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 176690036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).