(3Z,6Z)-3,6-bis[cyano-[2,5-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile

C33H3F12N9 — CID 176690258

About (3Z,6Z)-3,6-bis[cyano-[2,5-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile

(3Z,6Z)-3,6-bis[cyano-[2,5-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile (PubChem CID 176690258) has the molecular formula C33H3F12N9 and a molecular weight of 753.43 g/mol. Its IUPAC name is (3Z,6Z)-3,6-bis[cyano-[2,5-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile.

Molecular Properties

• Compound Name: (3Z,6Z)-3,6-bis[cyano-[2,5-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
• PubChem CID: 176690258
• Molecular Formula: C33H3F12N9
• Molecular Weight: 753.43 g/mol
• Exact Mass: 753.03
• IUPAC Name: (3Z,6Z)-3,6-bis[cyano-[2,5-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile
• SMILES: N#C/C(c1cc(C#N)c(C(F)(F)F)c(C(F)(F)F)c1C#N)=c1/cc(C#N)/c(=C(/C#N)c2cc(C#N)c(C(F)(F)F)c(C(F)(F)F)c2C#N)c(C#N)c1C#N
• InChI: InChI=1S/C33H3F12N9/c34-30(35,36)26-14(5-47)2-17(23(11-53)28(26)32(40,41)42)19(7-49)16-1-13(4-46)25(22(10-52)20(16)8-50)21(9-51)18-3-15(6-48)27(31(37,38)39)29(24(18)12-54)33(43,44)45/h1-3H/b19-16+,25-21+
• InChIKey: YMWWDYLMXVTFFY-HNHUZTSLSA-N
• XLogP: 6.31
• TPSA: 214.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.43
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3,6-bis[cyano-[2,5-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?

The IUPAC name of (3Z,6Z)-3,6-bis[cyano-[2,5-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile (CID 176690258) is (3Z,6Z)-3,6-bis[cyano-[2,5-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile.

What is the SMILES notation for (3Z,6Z)-3,6-bis[cyano-[2,5-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?

The canonical SMILES for (3Z,6Z)-3,6-bis[cyano-[2,5-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile is N#C/C(c1cc(C#N)c(C(F)(F)F)c(C(F)(F)F)c1C#N)=c1/cc(C#N)/c(=C(/C#N)c2cc(C#N)c(C(F)(F)F)c(C(F)(F)F)c2C#N)c(C#N)c1C#N.

What is the InChIKey of (3Z,6Z)-3,6-bis[cyano-[2,5-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?

The InChIKey is YMWWDYLMXVTFFY-HNHUZTSLSA-N. The full InChI is InChI=1S/C33H3F12N9/c34-30(35,36)26-14(5-47)2-17(23(11-53)28(26)32(40,41)42)19(7-49)16-1-13(4-46)25(22(10-52)20(16)8-50)21(9-51)18-3-15(6-48)27(31(37,38)39)29(24(18)12-54)33(43,44)45/h1-3H/b19-16+,25-21+.

What are the key properties of (3Z,6Z)-3,6-bis[cyano-[2,5-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile?

(3Z,6Z)-3,6-bis[cyano-[2,5-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile has a molecular weight of 753.43 g/mol, XLogP of 6.31, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,6Z)-3,6-bis[cyano-[2,5-dicyano-3,4-bis(trifluoromethyl)phenyl]methylidene]cyclohexa-1,4-diene-1,2,4-tricarbonitrile is sourced from PubChem (CID 176690258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).