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

C35H5F10N7 — CID 175622803

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

3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile (PubChem CID 175622803) has the molecular formula C35H5F10N7 and a molecular weight of 713.45 g/mol. Its IUPAC name is 3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile.

Molecular Properties

• Compound Name: 3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile
• PubChem CID: 175622803
• Molecular Formula: C35H5F10N7
• Molecular Weight: 713.45 g/mol
• Exact Mass: 713.04
• IUPAC Name: 3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile
• SMILES: N#CC(C#N)=C1C(c2cc(F)c(F)c(C(F)(F)F)c2)=C(C#N)c2c1cc1c(c2C#N)C(=C(C#N)C#N)C(c2cc(F)c(F)c(C(F)(F)F)c2)=C1C#N
• InChI: InChI=1S/C35H5F10N7/c36-24-3-13(1-22(32(24)38)34(40,41)42)26-19(10-50)17-5-18-28(15(6-46)7-47)27(14-2-23(35(43,44)45)33(39)25(37)4-14)20(11-51)30(18)21(12-52)31(17)29(26)16(8-48)9-49/h1-5H
• InChIKey: IQCDIIZRMHCNKV-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 166.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.45
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-tricarbonitrile?

The IUPAC name of 3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile (CID 175622803) is 3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile.

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

The canonical SMILES for 3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile is N#CC(C#N)=C1C(c2cc(F)c(F)c(C(F)(F)F)c2)=C(C#N)c2c1cc1c(c2C#N)C(=C(C#N)C#N)C(c2cc(F)c(F)c(C(F)(F)F)c2)=C1C#N.

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

The InChIKey is IQCDIIZRMHCNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H5F10N7/c36-24-3-13(1-22(32(24)38)34(40,41)42)26-19(10-50)17-5-18-28(15(6-46)7-47)27(14-2-23(35(43,44)45)33(39)25(37)4-14)20(11-51)30(18)21(12-52)31(17)29(26)16(8-48)9-49/h1-5H.

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

3,7-bis(dicyanomethylidene)-2,6-bis[3,4-difluoro-5-(trifluoromethyl)phenyl]-s-indacene-1,4,5-tricarbonitrile has a molecular weight of 713.45 g/mol, XLogP of 8.65, 2 rotatable bonds, 0 hydrogen bond donors, and 7 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-tricarbonitrile is sourced from PubChem (CID 175622803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).