3,5-bis(dicyanomethylidene)-2,6-bis[2-fluoro-6-(trifluoromethyl)-4-pyridinyl]-s-indacene-1,7,8-tricarbonitrile

C33H5F8N9 — CID 175623055

About 3,5-bis(dicyanomethylidene)-2,6-bis[2-fluoro-6-(trifluoromethyl)-4-pyridinyl]-s-indacene-1,7,8-tricarbonitrile

3,5-bis(dicyanomethylidene)-2,6-bis[2-fluoro-6-(trifluoromethyl)-4-pyridinyl]-s-indacene-1,7,8-tricarbonitrile (PubChem CID 175623055) has the molecular formula C33H5F8N9 and a molecular weight of 679.45 g/mol. Its IUPAC name is 3,5-bis(dicyanomethylidene)-2,6-bis[2-fluoro-6-(trifluoromethyl)-4-pyridinyl]-s-indacene-1,7,8-tricarbonitrile.

Molecular Properties

• Compound Name: 3,5-bis(dicyanomethylidene)-2,6-bis[2-fluoro-6-(trifluoromethyl)-4-pyridinyl]-s-indacene-1,7,8-tricarbonitrile
• PubChem CID: 175623055
• Molecular Formula: C33H5F8N9
• Molecular Weight: 679.45 g/mol
• Exact Mass: 679.05
• IUPAC Name: 3,5-bis(dicyanomethylidene)-2,6-bis[2-fluoro-6-(trifluoromethyl)-4-pyridinyl]-s-indacene-1,7,8-tricarbonitrile
• SMILES: N#CC(C#N)=C1C(c2cc(F)nc(C(F)(F)F)c2)=C(C#N)c2c1cc1c(c2C#N)C(C#N)=C(c2cc(F)nc(C(F)(F)F)c2)C1=C(C#N)C#N
• InChI: InChI=1S/C33H5F8N9/c34-24-3-13(1-22(49-24)32(36,37)38)26-19(10-46)30-17(28(26)15(6-42)7-43)5-18-29(16(8-44)9-45)27(20(11-47)31(18)21(30)12-48)14-2-23(33(39,40)41)50-25(35)4-14/h1-5H
• InChIKey: YXQGMLAFWRHDRQ-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 192.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.45
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3,5-bis(dicyanomethylidene)-2,6-bis[2-fluoro-6-(trifluoromethyl)-4-pyridinyl]-s-indacene-1,7,8-tricarbonitrile (CID 175623055) is 3,5-bis(dicyanomethylidene)-2,6-bis[2-fluoro-6-(trifluoromethyl)-4-pyridinyl]-s-indacene-1,7,8-tricarbonitrile.

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

The canonical SMILES for 3,5-bis(dicyanomethylidene)-2,6-bis[2-fluoro-6-(trifluoromethyl)-4-pyridinyl]-s-indacene-1,7,8-tricarbonitrile is N#CC(C#N)=C1C(c2cc(F)nc(C(F)(F)F)c2)=C(C#N)c2c1cc1c(c2C#N)C(C#N)=C(c2cc(F)nc(C(F)(F)F)c2)C1=C(C#N)C#N.

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

The InChIKey is YXQGMLAFWRHDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H5F8N9/c34-24-3-13(1-22(49-24)32(36,37)38)26-19(10-46)30-17(28(26)15(6-42)7-43)5-18-29(16(8-44)9-45)27(20(11-47)31(18)21(30)12-48)14-2-23(33(39,40)41)50-25(35)4-14/h1-5H.

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

3,5-bis(dicyanomethylidene)-2,6-bis[2-fluoro-6-(trifluoromethyl)-4-pyridinyl]-s-indacene-1,7,8-tricarbonitrile has a molecular weight of 679.45 g/mol, XLogP of 7.16, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-bis(dicyanomethylidene)-2,6-bis[2-fluoro-6-(trifluoromethyl)-4-pyridinyl]-s-indacene-1,7,8-tricarbonitrile is sourced from PubChem (CID 175623055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).