chlororuthenium(1+);1-(2-diphenylphosphanylphenyl)-N-[(1S,2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;hexafluorophosphate

C44H40ClF6N2P3Ru — CID 11332063

IUPACchlororuthenium(1+);1-(2-diphenylphosphanylphenyl)-N-[(1S,2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;hexafluorophosphate
SMILESC(=N\[C@H]1CCCC[C@@H]1/N=C/c1ccccc1P(c1ccccc1)c1ccccc1)\c1ccccc1P(c1ccccc1)c1ccccc1.Cl[Ru+].F[P-](F)(F)(F)(F)F
InChIInChI=1S/C44H40N2P2.ClH.F6P.Ru/c1-5-21-37(22-6-1)47(38-23-7-2-8-24-38)43-31-17-13-19-35(43)33-45-41-29-15-16-30-42(41)46-34-36-20-14-18-32-44(36)48(39-25-9-3-10-26-39)40-27-11-4-12-28-40;;1-7(2,3,4,5)6;/h1-14,17-28,31-34,41-42H,15-16,29-30H2;1H;;/q;;-1;+2/p-1/b45-33-,46-34+;;;/t41-,42-;;;/m0.../s1
InChIKeyXITJTXAMLPAENF-KEPOJOGLSA-M
MW940.25 g/mol
LogP12.12
Rot. Bonds10

About chlororuthenium(1+);1-(2-diphenylphosphanylphenyl)-N-[(1S,2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;hexafluorophosphate

chlororuthenium(1+);1-(2-diphenylphosphanylphenyl)-N-[(1S,2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;hexafluorophosphate (PubChem CID 11332063) has the molecular formula C44H40ClF6N2P3Ru and a molecular weight of 940.25 g/mol. Its IUPAC name is chlororuthenium(1+);1-(2-diphenylphosphanylphenyl)-N-[(1S,2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;hexafluorophosphate.

Molecular Properties

Compound Namechlororuthenium(1+);1-(2-diphenylphosphanylphenyl)-N-[(1S,2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;hexafluorophosphate
PubChem CID11332063
Molecular FormulaC44H40ClF6N2P3Ru
Molecular Weight940.25 g/mol
Exact Mass940.10
IUPAC Namechlororuthenium(1+);1-(2-diphenylphosphanylphenyl)-N-[(1S,2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;hexafluorophosphate
SMILESC(=N\[C@H]1CCCC[C@@H]1/N=C/c1ccccc1P(c1ccccc1)c1ccccc1)\c1ccccc1P(c1ccccc1)c1ccccc1.Cl[Ru+].F[P-](F)(F)(F)(F)F
InChIInChI=1S/C44H40N2P2.ClH.F6P.Ru/c1-5-21-37(22-6-1)47(38-23-7-2-8-24-38)43-31-17-13-19-35(43)33-45-41-29-15-16-30-42(41)46-34-36-20-14-18-32-44(36)48(39-25-9-3-10-26-39)40-27-11-4-12-28-40;;1-7(2,3,4,5)6;/h1-14,17-28,31-34,41-42H,15-16,29-30H2;1H;;/q;;-1;+2/p-1/b45-33-,46-34+;;;/t41-,42-;;;/m0.../s1
InChIKeyXITJTXAMLPAENF-KEPOJOGLSA-M
XLogP12.12
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500940.25
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chlororuthenium(1+);1-(2-diphenylphosphanylphenyl)-N-[(1S,2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;hexafluorophosphate?
The IUPAC name of chlororuthenium(1+);1-(2-diphenylphosphanylphenyl)-N-[(1S,2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;hexafluorophosphate (CID 11332063) is chlororuthenium(1+);1-(2-diphenylphosphanylphenyl)-N-[(1S,2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;hexafluorophosphate.
What is the SMILES notation for chlororuthenium(1+);1-(2-diphenylphosphanylphenyl)-N-[(1S,2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;hexafluorophosphate?
The canonical SMILES for chlororuthenium(1+);1-(2-diphenylphosphanylphenyl)-N-[(1S,2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;hexafluorophosphate is C(=N\[C@H]1CCCC[C@@H]1/N=C/c1ccccc1P(c1ccccc1)c1ccccc1)\c1ccccc1P(c1ccccc1)c1ccccc1.Cl[Ru+].F[P-](F)(F)(F)(F)F.
What is the InChIKey of chlororuthenium(1+);1-(2-diphenylphosphanylphenyl)-N-[(1S,2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;hexafluorophosphate?
The InChIKey is XITJTXAMLPAENF-KEPOJOGLSA-M. The full InChI is InChI=1S/C44H40N2P2.ClH.F6P.Ru/c1-5-21-37(22-6-1)47(38-23-7-2-8-24-38)43-31-17-13-19-35(43)33-45-41-29-15-16-30-42(41)46-34-36-20-14-18-32-44(36)48(39-25-9-3-10-26-39)40-27-11-4-12-28-40;;1-7(2,3,4,5)6;/h1-14,17-28,31-34,41-42H,15-16,29-30H2;1H;;/q;;-1;+2/p-1/b45-33-,46-34+;;;/t41-,42-;;;/m0.../s1.
What are the key properties of chlororuthenium(1+);1-(2-diphenylphosphanylphenyl)-N-[(1S,2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;hexafluorophosphate?
chlororuthenium(1+);1-(2-diphenylphosphanylphenyl)-N-[(1S,2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;hexafluorophosphate has a molecular weight of 940.25 g/mol, XLogP of 12.12, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chlororuthenium(1+);1-(2-diphenylphosphanylphenyl)-N-[(1S,2S)-2-[(2-diphenylphosphanylphenyl)methylideneamino]cyclohexyl]methanimine;hexafluorophosphate is sourced from PubChem (CID 11332063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).