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

C34H6F12N8 — CID 175622929

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

2,6-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile (PubChem CID 175622929) has the molecular formula C34H6F12N8 and a molecular weight of 754.45 g/mol. Its IUPAC name is 2,6-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile.

Molecular Properties

• Compound Name: 2,6-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile
• PubChem CID: 175622929
• Molecular Formula: C34H6F12N8
• Molecular Weight: 754.45 g/mol
• Exact Mass: 754.05
• IUPAC Name: 2,6-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile
• SMILES: N#CC(C#N)=C1C(c2cc(C(F)(F)F)nc(C(F)(F)F)c2)=C(C#N)c2cc3c(cc21)C(=C(C#N)C#N)C(c1cc(C(F)(F)F)nc(C(F)(F)F)c1)=C3C#N
• InChI: InChI=1S/C34H6F12N8/c35-31(36,37)23-1-13(2-24(53-23)32(38,39)40)27-21(11-51)17-5-18-20(6-19(17)29(27)15(7-47)8-48)30(16(9-49)10-50)28(22(18)12-52)14-3-25(33(41,42)43)54-26(4-14)34(44,45)46/h1-6H
• InChIKey: NCGMVRTVLDTJDH-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 168.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.45
LogP ≤ 5	9.05
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'}

Frequently Asked Questions

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

The IUPAC name of 2,6-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile (CID 175622929) is 2,6-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile.

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

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

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

The InChIKey is NCGMVRTVLDTJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H6F12N8/c35-31(36,37)23-1-13(2-24(53-23)32(38,39)40)27-21(11-51)17-5-18-20(6-19(17)29(27)15(7-47)8-48)30(16(9-49)10-50)28(22(18)12-52)14-3-25(33(41,42)43)54-26(4-14)34(44,45)46/h1-6H.

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

2,6-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile has a molecular weight of 754.45 g/mol, XLogP of 9.05, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[2,6-bis(trifluoromethyl)-4-pyridinyl]-3,5-bis(dicyanomethylidene)-s-indacene-1,7-dicarbonitrile is sourced from PubChem (CID 175622929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).