3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5,8-tetracarbonitrile

C36H4F10N8 — CID 175622864

About 3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5,8-tetracarbonitrile

3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5,8-tetracarbonitrile (PubChem CID 175622864) has the molecular formula C36H4F10N8 and a molecular weight of 738.46 g/mol. Its IUPAC name is 3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5,8-tetracarbonitrile.

Molecular Properties

• Compound Name: 3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5,8-tetracarbonitrile
• PubChem CID: 175622864
• Molecular Formula: C36H4F10N8
• Molecular Weight: 738.46 g/mol
• Exact Mass: 738.04
• IUPAC Name: 3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5,8-tetracarbonitrile
• SMILES: N#CC(C#N)=C1C(c2cc(F)c(F)c(C(F)(F)F)c2)=C(C#N)c2c(C#N)c3c(c(C#N)c21)C(C#N)=C(c1cc(F)c(F)c(C(F)(F)F)c1)C3=C(C#N)C#N
• InChI: InChI=1S/C36H4F10N8/c37-23-3-13(1-21(33(23)39)35(41,42)43)25-17(9-51)29-19(11-53)32-28(16(7-49)8-50)26(14-2-22(36(44,45)46)34(40)24(38)4-14)18(10-52)30(32)20(12-54)31(29)27(25)15(5-47)6-48/h1-4H
• InChIKey: ZCSXLUYGSPNREZ-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 190.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.46
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5,8-tetracarbonitrile?

The IUPAC name of 3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5,8-tetracarbonitrile (CID 175622864) is 3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5,8-tetracarbonitrile.

What is the SMILES notation for 3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5,8-tetracarbonitrile?

The canonical SMILES for 3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5,8-tetracarbonitrile is N#CC(C#N)=C1C(c2cc(F)c(F)c(C(F)(F)F)c2)=C(C#N)c2c(C#N)c3c(c(C#N)c21)C(C#N)=C(c1cc(F)c(F)c(C(F)(F)F)c1)C3=C(C#N)C#N.

What is the InChIKey of 3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5,8-tetracarbonitrile?

The InChIKey is ZCSXLUYGSPNREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H4F10N8/c37-23-3-13(1-21(33(23)39)35(41,42)43)25-17(9-51)29-19(11-53)32-28(16(7-49)8-50)26(14-2-22(36(44,45)46)34(40)24(38)4-14)18(10-52)30(32)20(12-54)31(29)27(25)15(5-47)6-48/h1-4H.

What are the key properties of 3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5,8-tetracarbonitrile?

3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5,8-tetracarbonitrile has a molecular weight of 738.46 g/mol, XLogP of 8.52, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5,8-tetracarbonitrile is sourced from PubChem (CID 175622864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).