bis(acetonitrile);1-benzyl-4-(1-benzyltriazol-4-yl)triazole;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate

C42H38F12N12P2Ru — CID 139158511

About bis(acetonitrile);1-benzyl-4-(1-benzyltriazol-4-yl)triazole;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate

bis(acetonitrile);1-benzyl-4-(1-benzyltriazol-4-yl)triazole;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate (PubChem CID 139158511) has the molecular formula C42H38F12N12P2Ru and a molecular weight of 1101.84 g/mol. Its IUPAC name is bis(acetonitrile);1-benzyl-4-(1-benzyltriazol-4-yl)triazole;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate.

Molecular Properties

• Compound Name: bis(acetonitrile);1-benzyl-4-(1-benzyltriazol-4-yl)triazole;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
• PubChem CID: 139158511
• Molecular Formula: C42H38F12N12P2Ru
• Molecular Weight: 1101.84 g/mol
• Exact Mass: 1102.17
• IUPAC Name: bis(acetonitrile);1-benzyl-4-(1-benzyltriazol-4-yl)triazole;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate
• SMILES: CC#N.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(Cn2cc(-c3cn(Cc4ccccc4)nn3)nn2)cc1
• InChI: InChI=1S/C18H16N6.2C10H8N2.2C2H3N.2F6P.Ru/c1-3-7-15(8-4-1)11-23-13-17(19-21-23)18-14-24(22-20-18)12-16-9-5-2-6-10-16;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-2-3;2*1-7(2,3,4,5)6;/h1-10,13-14H,11-12H2;2*1-8H;2*1H3;;;/q;;;;;2*-1;+2
• InChIKey: LDXSIRAHZNOTAA-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 160.56 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.84
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis(acetonitrile);1-benzyl-4-(1-benzyltriazol-4-yl)triazole;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate (CID 139158511) is bis(acetonitrile);1-benzyl-4-(1-benzyltriazol-4-yl)triazole;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate.

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

The canonical SMILES for bis(acetonitrile);1-benzyl-4-(1-benzyltriazol-4-yl)triazole;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate is CC#N.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(Cn2cc(-c3cn(Cc4ccccc4)nn3)nn2)cc1.

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

The InChIKey is LDXSIRAHZNOTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6.2C10H8N2.2C2H3N.2F6P.Ru/c1-3-7-15(8-4-1)11-23-13-17(19-21-23)18-14-24(22-20-18)12-16-9-5-2-6-10-16;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-2-3;2*1-7(2,3,4,5)6;/h1-10,13-14H,11-12H2;2*1-8H;2*1H3;;;/q;;;;;2*-1;+2.

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

bis(acetonitrile);1-benzyl-4-(1-benzyltriazol-4-yl)triazole;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate has a molecular weight of 1101.84 g/mol, XLogP of 14.74, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);1-benzyl-4-(1-benzyltriazol-4-yl)triazole;bis(2-pyridin-2-ylpyridine);ruthenium(2+);dihexafluorophosphate is sourced from PubChem (CID 139158511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).