3,5-bis(dicyanomethylidene)-2,6-bis(3,4,5-trifluorophenyl)-s-indacene-1,7-dicarbonitrile

C32H6F6N6 — CID 146576064

About 3,5-bis(dicyanomethylidene)-2,6-bis(3,4,5-trifluorophenyl)-s-indacene-1,7-dicarbonitrile

3,5-bis(dicyanomethylidene)-2,6-bis(3,4,5-trifluorophenyl)-s-indacene-1,7-dicarbonitrile (PubChem CID 146576064) has the molecular formula C32H6F6N6 and a molecular weight of 588.43 g/mol. Its IUPAC name is 3,5-bis(dicyanomethylidene)-2,6-bis(3,4,5-trifluorophenyl)-s-indacene-1,7-dicarbonitrile.

Molecular Properties

• Compound Name: 3,5-bis(dicyanomethylidene)-2,6-bis(3,4,5-trifluorophenyl)-s-indacene-1,7-dicarbonitrile
• PubChem CID: 146576064
• Molecular Formula: C32H6F6N6
• Molecular Weight: 588.43 g/mol
• Exact Mass: 588.06
• IUPAC Name: 3,5-bis(dicyanomethylidene)-2,6-bis(3,4,5-trifluorophenyl)-s-indacene-1,7-dicarbonitrile
• SMILES: N#CC(C#N)=C1C(c2cc(F)c(F)c(F)c2)=C(C#N)c2cc3c(cc21)C(=C(C#N)C#N)C(c1cc(F)c(F)c(F)c1)=C3C#N
• InChI: InChI=1S/C32H6F6N6/c33-23-1-13(2-24(34)31(23)37)27-21(11-43)17-5-18-20(6-19(17)29(27)15(7-39)8-40)30(16(9-41)10-42)28(22(18)12-44)14-3-25(35)32(38)26(36)4-14/h1-6H
• InChIKey: XCLXTHDUPROGPQ-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 142.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.43
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(dicyanomethylidene)-2,6-bis(3,4,5-trifluorophenyl)-s-indacene-1,7-dicarbonitrile?

The IUPAC name of 3,5-bis(dicyanomethylidene)-2,6-bis(3,4,5-trifluorophenyl)-s-indacene-1,7-dicarbonitrile (CID 146576064) is 3,5-bis(dicyanomethylidene)-2,6-bis(3,4,5-trifluorophenyl)-s-indacene-1,7-dicarbonitrile.

What is the SMILES notation for 3,5-bis(dicyanomethylidene)-2,6-bis(3,4,5-trifluorophenyl)-s-indacene-1,7-dicarbonitrile?

The canonical SMILES for 3,5-bis(dicyanomethylidene)-2,6-bis(3,4,5-trifluorophenyl)-s-indacene-1,7-dicarbonitrile is N#CC(C#N)=C1C(c2cc(F)c(F)c(F)c2)=C(C#N)c2cc3c(cc21)C(=C(C#N)C#N)C(c1cc(F)c(F)c(F)c1)=C3C#N.

What is the InChIKey of 3,5-bis(dicyanomethylidene)-2,6-bis(3,4,5-trifluorophenyl)-s-indacene-1,7-dicarbonitrile?

The InChIKey is XCLXTHDUPROGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H6F6N6/c33-23-1-13(2-24(34)31(23)37)27-21(11-43)17-5-18-20(6-19(17)29(27)15(7-39)8-40)30(16(9-41)10-42)28(22(18)12-44)14-3-25(35)32(38)26(36)4-14/h1-6H.

What are the key properties of 3,5-bis(dicyanomethylidene)-2,6-bis(3,4,5-trifluorophenyl)-s-indacene-1,7-dicarbonitrile?

3,5-bis(dicyanomethylidene)-2,6-bis(3,4,5-trifluorophenyl)-s-indacene-1,7-dicarbonitrile has a molecular weight of 588.43 g/mol, XLogP of 7.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(dicyanomethylidene)-2,6-bis(3,4,5-trifluorophenyl)-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 146576064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).