bis([4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane);N-methylmethanamine;ruthenium;trichloronioruthenium(1-);chloride;hydrochloride

C94H99Cl5NO8P4Ru2+ — CID 121233602

About bis([4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane);N-methylmethanamine;ruthenium;trichloronioruthenium(1-);chloride;hydrochloride

bis([4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane);N-methylmethanamine;ruthenium;trichloronioruthenium(1-);chloride;hydrochloride (PubChem CID 121233602) has the molecular formula C94H99Cl5NO8P4Ru2+ and a molecular weight of 1874.13 g/mol. Its IUPAC name is bis([4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane);N-methylmethanamine;ruthenium;trichloronioruthenium(1-);chloride;hydrochloride.

Molecular Properties

• Compound Name: bis([4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane);N-methylmethanamine;ruthenium;trichloronioruthenium(1-);chloride;hydrochloride
• PubChem CID: 121233602
• Molecular Formula: C94H99Cl5NO8P4Ru2+
• Molecular Weight: 1874.13 g/mol
• Exact Mass: 1872.28
• IUPAC Name: bis([4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane);N-methylmethanamine;ruthenium;trichloronioruthenium(1-);chloride;hydrochloride
• SMILES: CNC.Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccc3c(c2-c2c(P(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)ccc4c2OCO4)OCO3)c1.Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccc3c(c2-c2c(P(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)ccc4c2OCO4)OCO3)c1.Cl.[Cl-].[ClH+][Ru-]([ClH+])[ClH+].[Ru]
• InChI: InChI=1S/2C46H44O4P2.C2H7N.5ClH.2Ru/c2*1-27-13-28(2)18-35(17-27)51(36-19-29(3)14-30(4)20-36)41-11-9-39-45(49-25-47-39)43(41)44-42(12-10-40-46(44)50-26-48-40)52(37-21-31(5)15-32(6)22-37)38-23-33(7)16-34(8)24-38;1-3-2;;;;;;;/h2*9-24H,25-26H2,1-8H3;3H,1-2H3;5*1H;;/q;;;;;;;;;+2/p-1
• InChIKey: CABGTUSYWYURQC-UHFFFAOYSA-M
• XLogP: 14.04
• TPSA: 85.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1874.13
LogP ≤ 5	14.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis([4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane);N-methylmethanamine;ruthenium;trichloronioruthenium(1-);chloride;hydrochloride?

The IUPAC name of bis([4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane);N-methylmethanamine;ruthenium;trichloronioruthenium(1-);chloride;hydrochloride (CID 121233602) is bis([4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane);N-methylmethanamine;ruthenium;trichloronioruthenium(1-);chloride;hydrochloride.

What is the SMILES notation for bis([4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane);N-methylmethanamine;ruthenium;trichloronioruthenium(1-);chloride;hydrochloride?

The canonical SMILES for bis([4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane);N-methylmethanamine;ruthenium;trichloronioruthenium(1-);chloride;hydrochloride is CNC.Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccc3c(c2-c2c(P(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)ccc4c2OCO4)OCO3)c1.Cc1cc(C)cc(P(c2cc(C)cc(C)c2)c2ccc3c(c2-c2c(P(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)ccc4c2OCO4)OCO3)c1.Cl.[Cl-].[ClH+][Ru-]([ClH+])[ClH+].[Ru].

What is the InChIKey of bis([4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane);N-methylmethanamine;ruthenium;trichloronioruthenium(1-);chloride;hydrochloride?

The InChIKey is CABGTUSYWYURQC-UHFFFAOYSA-M. The full InChI is InChI=1S/2C46H44O4P2.C2H7N.5ClH.2Ru/c2*1-27-13-28(2)18-35(17-27)51(36-19-29(3)14-30(4)20-36)41-11-9-39-45(49-25-47-39)43(41)44-42(12-10-40-46(44)50-26-48-40)52(37-21-31(5)15-32(6)22-37)38-23-33(7)16-34(8)24-38;1-3-2;;;;;;;/h2*9-24H,25-26H2,1-8H3;3H,1-2H3;5*1H;;/q;;;;;;;;;+2/p-1.

What are the key properties of bis([4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane);N-methylmethanamine;ruthenium;trichloronioruthenium(1-);chloride;hydrochloride?

bis([4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane);N-methylmethanamine;ruthenium;trichloronioruthenium(1-);chloride;hydrochloride has a molecular weight of 1874.13 g/mol, XLogP of 14.04, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis([4-[5-bis(3,5-dimethylphenyl)phosphanyl-1,3-benzodioxol-4-yl]-1,3-benzodioxol-5-yl]-bis(3,5-dimethylphenyl)phosphane);N-methylmethanamine;ruthenium;trichloronioruthenium(1-);chloride;hydrochloride is sourced from PubChem (CID 121233602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).