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

C32H4F12N8 — CID 176690200

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

4-[cyano-[3,5-dicyano-4-[cyano-[2,4-dicyano-3,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile (PubChem CID 176690200) has the molecular formula C32H4F12N8 and a molecular weight of 728.42 g/mol. Its IUPAC name is 4-[cyano-[3,5-dicyano-4-[cyano-[2,4-dicyano-3,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[cyano-[3,5-dicyano-4-[cyano-[2,4-dicyano-3,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
• PubChem CID: 176690200
• Molecular Formula: C32H4F12N8
• Molecular Weight: 728.42 g/mol
• Exact Mass: 728.04
• IUPAC Name: 4-[cyano-[3,5-dicyano-4-[cyano-[2,4-dicyano-3,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile
• SMILES: N#CC(c1cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c1C#N)=c1cc(C#N)c(=C(C#N)c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2C#N)c(C#N)c1
• InChI: InChI=1S/C32H4F12N8/c33-29(34,35)24-3-16(20(9-49)27(22(24)11-51)31(39,40)41)18(7-47)13-1-14(5-45)26(15(2-13)6-46)19(8-48)17-4-25(30(36,37)38)23(12-52)28(21(17)10-50)32(42,43)44/h1-4H/b18-13-,26-19-
• InChIKey: BQSLQHMBJDYKLC-ZNWRWENTSA-N
• XLogP: 6.44
• TPSA: 190.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.42
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[cyano-[3,5-dicyano-4-[cyano-[2,4-dicyano-3,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile (CID 176690200) is 4-[cyano-[3,5-dicyano-4-[cyano-[2,4-dicyano-3,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 4-[cyano-[3,5-dicyano-4-[cyano-[2,4-dicyano-3,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile is N#CC(c1cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c1C#N)=c1cc(C#N)c(=C(C#N)c2cc(C(F)(F)F)c(C#N)c(C(F)(F)F)c2C#N)c(C#N)c1.

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

The InChIKey is BQSLQHMBJDYKLC-ZNWRWENTSA-N. The full InChI is InChI=1S/C32H4F12N8/c33-29(34,35)24-3-16(20(9-49)27(22(24)11-51)31(39,40)41)18(7-47)13-1-14(5-45)26(15(2-13)6-46)19(8-48)17-4-25(30(36,37)38)23(12-52)28(21(17)10-50)32(42,43)44/h1-4H/b18-13-,26-19-.

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

4-[cyano-[3,5-dicyano-4-[cyano-[2,4-dicyano-3,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile has a molecular weight of 728.42 g/mol, XLogP of 6.44, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyano-[3,5-dicyano-4-[cyano-[2,4-dicyano-3,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-2,6-bis(trifluoromethyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 176690200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).