acetonitrile;2-(1-phenyltriazol-4-yl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate

C35H29F12N9P2Ru — CID 139142697

About acetonitrile;2-(1-phenyltriazol-4-yl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate

acetonitrile;2-(1-phenyltriazol-4-yl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate (PubChem CID 139142697) has the molecular formula C35H29F12N9P2Ru and a molecular weight of 966.67 g/mol. Its IUPAC name is acetonitrile;2-(1-phenyltriazol-4-yl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate.

Molecular Properties

• Compound Name: acetonitrile;2-(1-phenyltriazol-4-yl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
• PubChem CID: 139142697
• Molecular Formula: C35H29F12N9P2Ru
• Molecular Weight: 966.67 g/mol
• Exact Mass: 967.09
• IUPAC Name: acetonitrile;2-(1-phenyltriazol-4-yl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
• SMILES: CC#N.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-n2cc(-c3ccccn3)nn2)cc1
• InChI: InChI=1S/C13H10N4.2C10H8N2.C2H3N.2F6P.Ru/c1-2-6-11(7-3-1)17-10-13(15-16-17)12-8-4-5-9-14-12;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-3;2*1-7(2,3,4,5)6;/h1-10H;2*1-8H;1H3;;;/q;;;;2*-1;+2
• InChIKey: QZDVRJYWOITTHQ-UHFFFAOYSA-N
• XLogP: 13.91
• TPSA: 118.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.67
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-(1-phenyltriazol-4-yl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate?

The IUPAC name of acetonitrile;2-(1-phenyltriazol-4-yl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate (CID 139142697) is acetonitrile;2-(1-phenyltriazol-4-yl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate.

What is the SMILES notation for acetonitrile;2-(1-phenyltriazol-4-yl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate?

The canonical SMILES for acetonitrile;2-(1-phenyltriazol-4-yl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate is CC#N.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.[Ru+2].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.c1ccc(-n2cc(-c3ccccn3)nn2)cc1.

What is the InChIKey of acetonitrile;2-(1-phenyltriazol-4-yl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate?

The InChIKey is QZDVRJYWOITTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4.2C10H8N2.C2H3N.2F6P.Ru/c1-2-6-11(7-3-1)17-10-13(15-16-17)12-8-4-5-9-14-12;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;1-2-3;2*1-7(2,3,4,5)6;/h1-10H;2*1-8H;1H3;;;/q;;;;2*-1;+2.

What are the key properties of acetonitrile;2-(1-phenyltriazol-4-yl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate?

acetonitrile;2-(1-phenyltriazol-4-yl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate has a molecular weight of 966.67 g/mol, XLogP of 13.91, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;2-(1-phenyltriazol-4-yl)pyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate is sourced from PubChem (CID 139142697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).