4-diphenylphosphanylbutyl(diphenyl)phosphane;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;pyridine-2-carboxylate;ruthenium(2+);hexafluorophosphate

C46H44F6N3O2P3Ru — CID 56589582

IUPAC4-diphenylphosphanylbutyl(diphenyl)phosphane;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;pyridine-2-carboxylate;ruthenium(2+);hexafluorophosphate
SMILESCc1ccnc(-c2cc(C)ccn2)c1.F[P-](F)(F)(F)(F)F.O=C([O-])c1ccccn1.[Ru+2].c1ccc(P(CCCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H28P2.C12H12N2.C6H5NO2.F6P.Ru/c1-5-15-25(16-6-1)29(26-17-7-2-8-18-26)23-13-14-24-30(27-19-9-3-10-20-27)28-21-11-4-12-22-28;1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;8-6(9)5-3-1-2-4-7-5;1-7(2,3,4,5)6;/h1-12,15-22H,13-14,23-24H2;3-8H,1-2H3;1-4H,(H,8,9);;/q;;;-1;+2/p-1
InChIKeyUAWVROVJBWODCE-UHFFFAOYSA-M
MW978.86 g/mol
LogP11.62
Rot. Bonds11

About 4-diphenylphosphanylbutyl(diphenyl)phosphane;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;pyridine-2-carboxylate;ruthenium(2+);hexafluorophosphate

4-diphenylphosphanylbutyl(diphenyl)phosphane;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;pyridine-2-carboxylate;ruthenium(2+);hexafluorophosphate (PubChem CID 56589582) has the molecular formula C46H44F6N3O2P3Ru and a molecular weight of 978.86 g/mol. Its IUPAC name is 4-diphenylphosphanylbutyl(diphenyl)phosphane;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;pyridine-2-carboxylate;ruthenium(2+);hexafluorophosphate.

Molecular Properties

Compound Name4-diphenylphosphanylbutyl(diphenyl)phosphane;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;pyridine-2-carboxylate;ruthenium(2+);hexafluorophosphate
PubChem CID56589582
Molecular FormulaC46H44F6N3O2P3Ru
Molecular Weight978.86 g/mol
Exact Mass979.16
IUPAC Name4-diphenylphosphanylbutyl(diphenyl)phosphane;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;pyridine-2-carboxylate;ruthenium(2+);hexafluorophosphate
SMILESCc1ccnc(-c2cc(C)ccn2)c1.F[P-](F)(F)(F)(F)F.O=C([O-])c1ccccn1.[Ru+2].c1ccc(P(CCCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H28P2.C12H12N2.C6H5NO2.F6P.Ru/c1-5-15-25(16-6-1)29(26-17-7-2-8-18-26)23-13-14-24-30(27-19-9-3-10-20-27)28-21-11-4-12-22-28;1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;8-6(9)5-3-1-2-4-7-5;1-7(2,3,4,5)6;/h1-12,15-22H,13-14,23-24H2;3-8H,1-2H3;1-4H,(H,8,9);;/q;;;-1;+2/p-1
InChIKeyUAWVROVJBWODCE-UHFFFAOYSA-M
XLogP11.62
TPSA78.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.86
LogP ≤ 511.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-diphenylphosphanylbutyl(diphenyl)phosphane;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;pyridine-2-carboxylate;ruthenium(2+);hexafluorophosphate?
The IUPAC name of 4-diphenylphosphanylbutyl(diphenyl)phosphane;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;pyridine-2-carboxylate;ruthenium(2+);hexafluorophosphate (CID 56589582) is 4-diphenylphosphanylbutyl(diphenyl)phosphane;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;pyridine-2-carboxylate;ruthenium(2+);hexafluorophosphate.
What is the SMILES notation for 4-diphenylphosphanylbutyl(diphenyl)phosphane;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;pyridine-2-carboxylate;ruthenium(2+);hexafluorophosphate?
The canonical SMILES for 4-diphenylphosphanylbutyl(diphenyl)phosphane;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;pyridine-2-carboxylate;ruthenium(2+);hexafluorophosphate is Cc1ccnc(-c2cc(C)ccn2)c1.F[P-](F)(F)(F)(F)F.O=C([O-])c1ccccn1.[Ru+2].c1ccc(P(CCCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-diphenylphosphanylbutyl(diphenyl)phosphane;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;pyridine-2-carboxylate;ruthenium(2+);hexafluorophosphate?
The InChIKey is UAWVROVJBWODCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28P2.C12H12N2.C6H5NO2.F6P.Ru/c1-5-15-25(16-6-1)29(26-17-7-2-8-18-26)23-13-14-24-30(27-19-9-3-10-20-27)28-21-11-4-12-22-28;1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;8-6(9)5-3-1-2-4-7-5;1-7(2,3,4,5)6;/h1-12,15-22H,13-14,23-24H2;3-8H,1-2H3;1-4H,(H,8,9);;/q;;;-1;+2/p-1.
What are the key properties of 4-diphenylphosphanylbutyl(diphenyl)phosphane;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;pyridine-2-carboxylate;ruthenium(2+);hexafluorophosphate?
4-diphenylphosphanylbutyl(diphenyl)phosphane;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;pyridine-2-carboxylate;ruthenium(2+);hexafluorophosphate has a molecular weight of 978.86 g/mol, XLogP of 11.62, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diphenylphosphanylbutyl(diphenyl)phosphane;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;pyridine-2-carboxylate;ruthenium(2+);hexafluorophosphate is sourced from PubChem (CID 56589582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).