bis(acetonitrile);4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoic acid;2-phenyl-4,6-dipyridin-2-yl-1,3,5-triazine;ruthenium(2+);tetraphenylboranuide;hexafluorophosphate

C69H54BF6N10O2PRu — CID 139117965

About bis(acetonitrile);4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoic acid;2-phenyl-4,6-dipyridin-2-yl-1,3,5-triazine;ruthenium(2+);tetraphenylboranuide;hexafluorophosphate

bis(acetonitrile);4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoic acid;2-phenyl-4,6-dipyridin-2-yl-1,3,5-triazine;ruthenium(2+);tetraphenylboranuide;hexafluorophosphate (PubChem CID 139117965) has the molecular formula C69H54BF6N10O2PRu and a molecular weight of 1312.10 g/mol. Its IUPAC name is bis(acetonitrile);4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoic acid;2-phenyl-4,6-dipyridin-2-yl-1,3,5-triazine;ruthenium(2+);tetraphenylboranuide;hexafluorophosphate.

Molecular Properties

• Compound Name: bis(acetonitrile);4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoic acid;2-phenyl-4,6-dipyridin-2-yl-1,3,5-triazine;ruthenium(2+);tetraphenylboranuide;hexafluorophosphate
• PubChem CID: 139117965
• Molecular Formula: C69H54BF6N10O2PRu
• Molecular Weight: 1312.10 g/mol
• Exact Mass: 1312.32
• IUPAC Name: bis(acetonitrile);4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoic acid;2-phenyl-4,6-dipyridin-2-yl-1,3,5-triazine;ruthenium(2+);tetraphenylboranuide;hexafluorophosphate
• SMILES: CC#N.CC#N.F[P-](F)(F)(F)(F)F.O=C(O)c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.[Ru+2].c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C24H20B.C22H15N3O2.C19H13N5.2C2H3N.F6P.Ru/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;26-22(27)16-9-7-15(8-10-16)17-13-20(18-5-1-3-11-23-18)25-21(14-17)19-6-2-4-12-24-19;1-2-8-14(9-3-1)17-22-18(15-10-4-6-12-20-15)24-19(23-17)16-11-5-7-13-21-16;2*1-2-3;1-7(2,3,4,5)6;/h1-20H;1-14H,(H,26,27);1-13H;2*1H3;;/q-1;;;;;-1;+2
• InChIKey: WDWDHNJJDWSSIG-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 188.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1312.10
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(acetonitrile);4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoic acid;2-phenyl-4,6-dipyridin-2-yl-1,3,5-triazine;ruthenium(2+);tetraphenylboranuide;hexafluorophosphate?

The IUPAC name of bis(acetonitrile);4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoic acid;2-phenyl-4,6-dipyridin-2-yl-1,3,5-triazine;ruthenium(2+);tetraphenylboranuide;hexafluorophosphate (CID 139117965) is bis(acetonitrile);4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoic acid;2-phenyl-4,6-dipyridin-2-yl-1,3,5-triazine;ruthenium(2+);tetraphenylboranuide;hexafluorophosphate.

What is the SMILES notation for bis(acetonitrile);4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoic acid;2-phenyl-4,6-dipyridin-2-yl-1,3,5-triazine;ruthenium(2+);tetraphenylboranuide;hexafluorophosphate?

The canonical SMILES for bis(acetonitrile);4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoic acid;2-phenyl-4,6-dipyridin-2-yl-1,3,5-triazine;ruthenium(2+);tetraphenylboranuide;hexafluorophosphate is CC#N.CC#N.F[P-](F)(F)(F)(F)F.O=C(O)c1ccc(-c2cc(-c3ccccn3)nc(-c3ccccn3)c2)cc1.[Ru+2].c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)cc1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of bis(acetonitrile);4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoic acid;2-phenyl-4,6-dipyridin-2-yl-1,3,5-triazine;ruthenium(2+);tetraphenylboranuide;hexafluorophosphate?

The InChIKey is WDWDHNJJDWSSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20B.C22H15N3O2.C19H13N5.2C2H3N.F6P.Ru/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;26-22(27)16-9-7-15(8-10-16)17-13-20(18-5-1-3-11-23-18)25-21(14-17)19-6-2-4-12-24-19;1-2-8-14(9-3-1)17-22-18(15-10-4-6-12-20-15)24-19(23-17)16-11-5-7-13-21-16;2*1-2-3;1-7(2,3,4,5)6;/h1-20H;1-14H,(H,26,27);1-13H;2*1H3;;/q-1;;;;;-1;+2.

What are the key properties of bis(acetonitrile);4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoic acid;2-phenyl-4,6-dipyridin-2-yl-1,3,5-triazine;ruthenium(2+);tetraphenylboranuide;hexafluorophosphate?

bis(acetonitrile);4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoic acid;2-phenyl-4,6-dipyridin-2-yl-1,3,5-triazine;ruthenium(2+);tetraphenylboranuide;hexafluorophosphate has a molecular weight of 1312.10 g/mol, XLogP of 15.74, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis(acetonitrile);4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoic acid;2-phenyl-4,6-dipyridin-2-yl-1,3,5-triazine;ruthenium(2+);tetraphenylboranuide;hexafluorophosphate is sourced from PubChem (CID 139117965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).