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

C30H4F8N8 — CID 169121689

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

(3Z,6Z)-3,6-bis[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile (PubChem CID 169121689) has the molecular formula C30H4F8N8 and a molecular weight of 628.40 g/mol. Its IUPAC name is (3Z,6Z)-3,6-bis[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile.

Molecular Properties

• Compound Name: (3Z,6Z)-3,6-bis[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile
• PubChem CID: 169121689
• Molecular Formula: C30H4F8N8
• Molecular Weight: 628.40 g/mol
• Exact Mass: 628.04
• IUPAC Name: (3Z,6Z)-3,6-bis[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile
• SMILES: N#C/C(c1cc(C#N)c(C#N)c(C(F)(F)F)c1)=c1\c(F)c(F)/c(=C(\C#N)c2cc(C#N)c(C#N)c(C(F)(F)F)c2)c(C#N)c1C#N
• InChI: InChI=1S/C30H4F8N8/c31-27-25(19(9-43)13-1-15(5-39)17(7-41)23(3-13)29(33,34)35)21(11-45)22(12-46)26(28(27)32)20(10-44)14-2-16(6-40)18(8-42)24(4-14)30(36,37)38/h1-4H/b25-19+,26-20+
• InChIKey: UGFBQYNJNKACHK-FQHZWJPGSA-N
• XLogP: 4.68
• TPSA: 190.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.40
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3Z,6Z)-3,6-bis[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile (CID 169121689) is (3Z,6Z)-3,6-bis[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile.

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

The canonical SMILES for (3Z,6Z)-3,6-bis[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile is N#C/C(c1cc(C#N)c(C#N)c(C(F)(F)F)c1)=c1\c(F)c(F)/c(=C(\C#N)c2cc(C#N)c(C#N)c(C(F)(F)F)c2)c(C#N)c1C#N.

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

The InChIKey is UGFBQYNJNKACHK-FQHZWJPGSA-N. The full InChI is InChI=1S/C30H4F8N8/c31-27-25(19(9-43)13-1-15(5-39)17(7-41)23(3-13)29(33,34)35)21(11-45)22(12-46)26(28(27)32)20(10-44)14-2-16(6-40)18(8-42)24(4-14)30(36,37)38/h1-4H/b25-19+,26-20+.

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

(3Z,6Z)-3,6-bis[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile has a molecular weight of 628.40 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,6Z)-3,6-bis[cyano-[3,4-dicyano-5-(trifluoromethyl)phenyl]methylidene]-4,5-difluorocyclohexa-1,4-diene-1,2-dicarbonitrile is sourced from PubChem (CID 169121689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).