[1-(2-diphenylphosphanyl-1H-naphthalen-2-id-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(3+);diacetate

C48H39O4P2Ru — CID 18695341

IUPAC[1-(2-diphenylphosphanyl-1H-naphthalen-2-id-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(3+);diacetate
SMILESC1=C[C-](P(c2ccccc2)c2ccccc2)C(c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)c2ccccc21.CC(=O)[O-].CC(=O)[O-].[Ru+3]
InChIInChI=1S/C44H33P2.2C2H4O2.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(3)4;/h1-32,43H;2*1H3,(H,3,4);/q-1;;;+3/p-2
InChIKeyXZUHLSXWOVBXIL-UHFFFAOYSA-L
MW842.85 g/mol
LogP6.93
Rot. Bonds7

About [1-(2-diphenylphosphanyl-1H-naphthalen-2-id-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(3+);diacetate

[1-(2-diphenylphosphanyl-1H-naphthalen-2-id-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(3+);diacetate (PubChem CID 18695341) has the molecular formula C48H39O4P2Ru and a molecular weight of 842.85 g/mol. Its IUPAC name is [1-(2-diphenylphosphanyl-1H-naphthalen-2-id-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(3+);diacetate.

Molecular Properties

Compound Name[1-(2-diphenylphosphanyl-1H-naphthalen-2-id-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(3+);diacetate
PubChem CID18695341
Molecular FormulaC48H39O4P2Ru
Molecular Weight842.85 g/mol
Exact Mass843.14
IUPAC Name[1-(2-diphenylphosphanyl-1H-naphthalen-2-id-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(3+);diacetate
SMILESC1=C[C-](P(c2ccccc2)c2ccccc2)C(c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)c2ccccc21.CC(=O)[O-].CC(=O)[O-].[Ru+3]
InChIInChI=1S/C44H33P2.2C2H4O2.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(3)4;/h1-32,43H;2*1H3,(H,3,4);/q-1;;;+3/p-2
InChIKeyXZUHLSXWOVBXIL-UHFFFAOYSA-L
XLogP6.93
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.85
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-diphenylphosphanyl-1H-naphthalen-2-id-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(3+);diacetate?
The IUPAC name of [1-(2-diphenylphosphanyl-1H-naphthalen-2-id-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(3+);diacetate (CID 18695341) is [1-(2-diphenylphosphanyl-1H-naphthalen-2-id-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(3+);diacetate.
What is the SMILES notation for [1-(2-diphenylphosphanyl-1H-naphthalen-2-id-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(3+);diacetate?
The canonical SMILES for [1-(2-diphenylphosphanyl-1H-naphthalen-2-id-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(3+);diacetate is C1=C[C-](P(c2ccccc2)c2ccccc2)C(c2c(P(c3ccccc3)c3ccccc3)ccc3ccccc23)c2ccccc21.CC(=O)[O-].CC(=O)[O-].[Ru+3].
What is the InChIKey of [1-(2-diphenylphosphanyl-1H-naphthalen-2-id-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(3+);diacetate?
The InChIKey is XZUHLSXWOVBXIL-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H33P2.2C2H4O2.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(3)4;/h1-32,43H;2*1H3,(H,3,4);/q-1;;;+3/p-2.
What are the key properties of [1-(2-diphenylphosphanyl-1H-naphthalen-2-id-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(3+);diacetate?
[1-(2-diphenylphosphanyl-1H-naphthalen-2-id-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(3+);diacetate has a molecular weight of 842.85 g/mol, XLogP of 6.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-diphenylphosphanyl-1H-naphthalen-2-id-1-yl)naphthalen-2-yl]-diphenylphosphane;ruthenium(3+);diacetate is sourced from PubChem (CID 18695341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).