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

C32H4F12N8 — CID 176690314

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

4-[(E)-cyano-[(4E)-2,5-dicyano-4-[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-3,6-bis(trifluoromethyl)benzene-1,2-dicarbonitrile (PubChem CID 176690314) has the molecular formula C32H4F12N8 and a molecular weight of 728.42 g/mol. Its IUPAC name is 4-[(E)-cyano-[(4E)-2,5-dicyano-4-[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-3,6-bis(trifluoromethyl)benzene-1,2-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[(E)-cyano-[(4E)-2,5-dicyano-4-[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-3,6-bis(trifluoromethyl)benzene-1,2-dicarbonitrile
• PubChem CID: 176690314
• Molecular Formula: C32H4F12N8
• Molecular Weight: 728.42 g/mol
• Exact Mass: 728.04
• IUPAC Name: 4-[(E)-cyano-[(4E)-2,5-dicyano-4-[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-3,6-bis(trifluoromethyl)benzene-1,2-dicarbonitrile
• SMILES: N#C/C(c1cc(C(F)(F)F)c(C#N)c(C#N)c1C(F)(F)F)=c1\cc(C#N)/c(=C(/C#N)c2cc(C(F)(F)F)c(C#N)c(C#N)c2C(F)(F)F)cc1C#N
• InChI: InChI=1S/C32H4F12N8/c33-29(34,35)25-3-17(27(31(39,40)41)23(11-51)21(25)9-49)19(7-47)15-1-13(5-45)16(2-14(15)6-46)20(8-48)18-4-26(30(36,37)38)22(10-50)24(12-52)28(18)32(42,43)44/h1-4H/b19-15-,20-16-
• InChIKey: HDLFDDULENQLLC-IKBKFCNISA-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-[(E)-cyano-[(4E)-2,5-dicyano-4-[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-3,6-bis(trifluoromethyl)benzene-1,2-dicarbonitrile?

The IUPAC name of 4-[(E)-cyano-[(4E)-2,5-dicyano-4-[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-3,6-bis(trifluoromethyl)benzene-1,2-dicarbonitrile (CID 176690314) is 4-[(E)-cyano-[(4E)-2,5-dicyano-4-[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-3,6-bis(trifluoromethyl)benzene-1,2-dicarbonitrile.

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

The canonical SMILES for 4-[(E)-cyano-[(4E)-2,5-dicyano-4-[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-3,6-bis(trifluoromethyl)benzene-1,2-dicarbonitrile is N#C/C(c1cc(C(F)(F)F)c(C#N)c(C#N)c1C(F)(F)F)=c1\cc(C#N)/c(=C(/C#N)c2cc(C(F)(F)F)c(C#N)c(C#N)c2C(F)(F)F)cc1C#N.

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

The InChIKey is HDLFDDULENQLLC-IKBKFCNISA-N. The full InChI is InChI=1S/C32H4F12N8/c33-29(34,35)25-3-17(27(31(39,40)41)23(11-51)21(25)9-49)19(7-47)15-1-13(5-45)16(2-14(15)6-46)20(8-48)18-4-26(30(36,37)38)22(10-50)24(12-52)28(18)32(42,43)44/h1-4H/b19-15-,20-16-.

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

4-[(E)-cyano-[(4E)-2,5-dicyano-4-[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-3,6-bis(trifluoromethyl)benzene-1,2-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-[(E)-cyano-[(4E)-2,5-dicyano-4-[cyano-[3,4-dicyano-2,5-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]methyl]-3,6-bis(trifluoromethyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 176690314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).