acetonitrile;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;oxolane;ruthenium(1+);tetrafluoroborate

C54H51BF4NO2P2Ru — CID 11136852

About acetonitrile;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;oxolane;ruthenium(1+);tetrafluoroborate

acetonitrile;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;oxolane;ruthenium(1+);tetrafluoroborate (PubChem CID 11136852) has the molecular formula C54H51BF4NO2P2Ru and a molecular weight of 995.83 g/mol. Its IUPAC name is acetonitrile;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;oxolane;ruthenium(1+);tetrafluoroborate.

Molecular Properties

• Compound Name: acetonitrile;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;oxolane;ruthenium(1+);tetrafluoroborate
• PubChem CID: 11136852
• Molecular Formula: C54H51BF4NO2P2Ru
• Molecular Weight: 995.83 g/mol
• Exact Mass: 996.25
• IUPAC Name: acetonitrile;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;oxolane;ruthenium(1+);tetrafluoroborate
• SMILES: C1CCOC1.C1CCOC1.CC#N.F[B-](F)(F)F.[Ru+].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1
• InChI: InChI=1S/C44H32P2.2C4H8O.C2H3N.BF4.Ru/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;2*1-2-4-5-3-1;1-2-3;2-1(3,4)5;/h1-32H;2*1-4H2;1H3;;/q;;;;-1;+1
• InChIKey: TWSLJYRBXYKBMM-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 42.25 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.83
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 acetonitrile;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;oxolane;ruthenium(1+);tetrafluoroborate?

The IUPAC name of acetonitrile;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;oxolane;ruthenium(1+);tetrafluoroborate (CID 11136852) is acetonitrile;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;oxolane;ruthenium(1+);tetrafluoroborate.

What is the SMILES notation for acetonitrile;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;oxolane;ruthenium(1+);tetrafluoroborate?

The canonical SMILES for acetonitrile;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;oxolane;ruthenium(1+);tetrafluoroborate is C1CCOC1.C1CCOC1.CC#N.F[B-](F)(F)F.[Ru+].c1ccc(P(c2ccccc2)c2ccc3ccccc3c2-c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)cc1.

What is the InChIKey of acetonitrile;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;oxolane;ruthenium(1+);tetrafluoroborate?

The InChIKey is TWSLJYRBXYKBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32P2.2C4H8O.C2H3N.BF4.Ru/c1-5-19-35(20-6-1)45(36-21-7-2-8-22-36)41-31-29-33-17-13-15-27-39(33)43(41)44-40-28-16-14-18-34(40)30-32-42(44)46(37-23-9-3-10-24-37)38-25-11-4-12-26-38;2*1-2-4-5-3-1;1-2-3;2-1(3,4)5;/h1-32H;2*1-4H2;1H3;;/q;;;;-1;+1.

What are the key properties of acetonitrile;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;oxolane;ruthenium(1+);tetrafluoroborate?

acetonitrile;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;oxolane;ruthenium(1+);tetrafluoroborate has a molecular weight of 995.83 g/mol, XLogP of 12.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;oxolane;ruthenium(1+);tetrafluoroborate is sourced from PubChem (CID 11136852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).