(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine;dichlororuthenium;[(4S,5S)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenylphosphane

C42H47Cl2N3O2P2Ru — CID 121234192

IUPAC(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine;dichlororuthenium;[(4S,5S)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenylphosphane
SMILESCC(C)[C@H](N)c1nc2ccccc2[nH]1.CC1(C)O[C@H](CP(c2ccccc2)c2ccccc2)[C@@H](CP(c2ccccc2)c2ccccc2)O1.Cl[Ru]Cl
InChIInChI=1S/C31H32O2P2.C11H15N3.2ClH.Ru/c1-31(2)32-29(23-34(25-15-7-3-8-16-25)26-17-9-4-10-18-26)30(33-31)24-35(27-19-11-5-12-20-27)28-21-13-6-14-22-28;1-7(2)10(12)11-13-8-5-3-4-6-9(8)14-11;;;/h3-22,29-30H,23-24H2,1-2H3;3-7,10H,12H2,1-2H3,(H,13,14);2*1H;/q;;;;+2/p-2/t29-,30-;10-;;;/m10.../s1
InChIKeyQSACDIOLKHLTFP-RVHSTDQRSA-L
MW859.78 g/mol
LogP9.37
Rot. Bonds10

About (1S)-1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine;dichlororuthenium;[(4S,5S)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenylphosphane

(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine;dichlororuthenium;[(4S,5S)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenylphosphane (PubChem CID 121234192) has the molecular formula C42H47Cl2N3O2P2Ru and a molecular weight of 859.78 g/mol. Its IUPAC name is (1S)-1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine;dichlororuthenium;[(4S,5S)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenylphosphane.

Molecular Properties

Compound Name(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine;dichlororuthenium;[(4S,5S)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenylphosphane
PubChem CID121234192
Molecular FormulaC42H47Cl2N3O2P2Ru
Molecular Weight859.78 g/mol
Exact Mass859.16
IUPAC Name(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine;dichlororuthenium;[(4S,5S)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenylphosphane
SMILESCC(C)[C@H](N)c1nc2ccccc2[nH]1.CC1(C)O[C@H](CP(c2ccccc2)c2ccccc2)[C@@H](CP(c2ccccc2)c2ccccc2)O1.Cl[Ru]Cl
InChIInChI=1S/C31H32O2P2.C11H15N3.2ClH.Ru/c1-31(2)32-29(23-34(25-15-7-3-8-16-25)26-17-9-4-10-18-26)30(33-31)24-35(27-19-11-5-12-20-27)28-21-13-6-14-22-28;1-7(2)10(12)11-13-8-5-3-4-6-9(8)14-11;;;/h3-22,29-30H,23-24H2,1-2H3;3-7,10H,12H2,1-2H3,(H,13,14);2*1H;/q;;;;+2/p-2/t29-,30-;10-;;;/m10.../s1
InChIKeyQSACDIOLKHLTFP-RVHSTDQRSA-L
XLogP9.37
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.78
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine;dichlororuthenium;[(4S,5S)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenylphosphane with MolForge

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Related Compounds

1-(1H-benzimidazol-2-yl)ethanamine;dichlororuthenium;[5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenylphosphane
CID 167994692
(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine;dihydrochloride
CID 112756298
[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]azanium
CID 7008225
(1R)-1-(1H-benzimidazol-2-yl)ethanamine;[1-[2-bis(4-methylphenyl)phosphanylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphane;dichlororuthenium
CID 121234186
ethane;[(5S)-5-(1-ethylphosphanylethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenylphosphane
CID 142063841
2-propan-2-yl-1H-benzimidazole
CID 22121
[(2R,3R)-3-(diphenylphosphanylmethyl)-1,4-dioxaspiro[4.6]undecan-2-yl]methyl-diphenylphosphane
CID 170897994
2-(2-methyl-1-phenylpropyl)-1H-benzimidazole
CID 146180752
[(1S)-1-(1H-benzimidazol-2-yl)propyl]azanium
CID 6955866
(1S)-1-(1H-benzimidazol-2-yl)ethanol
CID 139074850
[(2R,3R,5R,6R)-3-(diphenylphosphanylmethyl)-5,6-diethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methyl-diphenylphosphane
CID 10507797
2-[cyclohexyl(phenyl)methyl]-1H-benzimidazole
CID 11426309

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine;dichlororuthenium;[(4S,5S)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenylphosphane?
The IUPAC name of (1S)-1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine;dichlororuthenium;[(4S,5S)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenylphosphane (CID 121234192) is (1S)-1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine;dichlororuthenium;[(4S,5S)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenylphosphane.
What is the SMILES notation for (1S)-1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine;dichlororuthenium;[(4S,5S)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenylphosphane?
The canonical SMILES for (1S)-1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine;dichlororuthenium;[(4S,5S)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenylphosphane is CC(C)[C@H](N)c1nc2ccccc2[nH]1.CC1(C)O[C@H](CP(c2ccccc2)c2ccccc2)[C@@H](CP(c2ccccc2)c2ccccc2)O1.Cl[Ru]Cl.
What is the InChIKey of (1S)-1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine;dichlororuthenium;[(4S,5S)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenylphosphane?
The InChIKey is QSACDIOLKHLTFP-RVHSTDQRSA-L. The full InChI is InChI=1S/C31H32O2P2.C11H15N3.2ClH.Ru/c1-31(2)32-29(23-34(25-15-7-3-8-16-25)26-17-9-4-10-18-26)30(33-31)24-35(27-19-11-5-12-20-27)28-21-13-6-14-22-28;1-7(2)10(12)11-13-8-5-3-4-6-9(8)14-11;;;/h3-22,29-30H,23-24H2,1-2H3;3-7,10H,12H2,1-2H3,(H,13,14);2*1H;/q;;;;+2/p-2/t29-,30-;10-;;;/m10.../s1.
What are the key properties of (1S)-1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine;dichlororuthenium;[(4S,5S)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenylphosphane?
(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine;dichlororuthenium;[(4S,5S)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenylphosphane has a molecular weight of 859.78 g/mol, XLogP of 9.37, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(1H-benzimidazol-2-yl)-2-methylpropan-1-amine;dichlororuthenium;[(4S,5S)-5-(diphenylphosphanylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl-diphenylphosphane is sourced from PubChem (CID 121234192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).