chlororuthenium(1+);[2-(6-diphenylphosphaniumyl-2,3,4-trimethoxyphenyl)-3,4,5-trimethoxyphenyl]-diphenylphosphanium;1-methyl-4-propan-2-ylbenzene;chloride

C52H56Cl2O6P2Ru+2 — CID 134159344

IUPACchlororuthenium(1+);[2-(6-diphenylphosphaniumyl-2,3,4-trimethoxyphenyl)-3,4,5-trimethoxyphenyl]-diphenylphosphanium;1-methyl-4-propan-2-ylbenzene;chloride
SMILESCOc1cc([PH+](c2ccccc2)c2ccccc2)c(-c2c([PH+](c3ccccc3)c3ccccc3)cc(OC)c(OC)c2OC)c(OC)c1OC.Cc1ccc(C(C)C)cc1.Cl[Ru+].[Cl-]
InChIInChI=1S/C42H40O6P2.C10H14.2ClH.Ru/c1-43-33-27-35(49(29-19-11-7-12-20-29)30-21-13-8-14-22-30)37(41(47-5)39(33)45-3)38-36(28-34(44-2)40(46-4)42(38)48-6)50(31-23-15-9-16-24-31)32-25-17-10-18-26-32;1-8(2)10-6-4-9(3)5-7-10;;;/h7-28H,1-6H3;4-8H,1-3H3;2*1H;/q;;;;+2
InChIKeyZFVRDZSMYCURAY-UHFFFAOYSA-N
MW1010.94 g/mol
LogP7.20
Rot. Bonds14

About chlororuthenium(1+);[2-(6-diphenylphosphaniumyl-2,3,4-trimethoxyphenyl)-3,4,5-trimethoxyphenyl]-diphenylphosphanium;1-methyl-4-propan-2-ylbenzene;chloride

chlororuthenium(1+);[2-(6-diphenylphosphaniumyl-2,3,4-trimethoxyphenyl)-3,4,5-trimethoxyphenyl]-diphenylphosphanium;1-methyl-4-propan-2-ylbenzene;chloride (PubChem CID 134159344) has the molecular formula C52H56Cl2O6P2Ru+2 and a molecular weight of 1010.94 g/mol. Its IUPAC name is chlororuthenium(1+);[2-(6-diphenylphosphaniumyl-2,3,4-trimethoxyphenyl)-3,4,5-trimethoxyphenyl]-diphenylphosphanium;1-methyl-4-propan-2-ylbenzene;chloride.

Molecular Properties

Compound Namechlororuthenium(1+);[2-(6-diphenylphosphaniumyl-2,3,4-trimethoxyphenyl)-3,4,5-trimethoxyphenyl]-diphenylphosphanium;1-methyl-4-propan-2-ylbenzene;chloride
PubChem CID134159344
Molecular FormulaC52H56Cl2O6P2Ru+2
Molecular Weight1010.94 g/mol
Exact Mass1010.20
IUPAC Namechlororuthenium(1+);[2-(6-diphenylphosphaniumyl-2,3,4-trimethoxyphenyl)-3,4,5-trimethoxyphenyl]-diphenylphosphanium;1-methyl-4-propan-2-ylbenzene;chloride
SMILESCOc1cc([PH+](c2ccccc2)c2ccccc2)c(-c2c([PH+](c3ccccc3)c3ccccc3)cc(OC)c(OC)c2OC)c(OC)c1OC.Cc1ccc(C(C)C)cc1.Cl[Ru+].[Cl-]
InChIInChI=1S/C42H40O6P2.C10H14.2ClH.Ru/c1-43-33-27-35(49(29-19-11-7-12-20-29)30-21-13-8-14-22-30)37(41(47-5)39(33)45-3)38-36(28-34(44-2)40(46-4)42(38)48-6)50(31-23-15-9-16-24-31)32-25-17-10-18-26-32;1-8(2)10-6-4-9(3)5-7-10;;;/h7-28H,1-6H3;4-8H,1-3H3;2*1H;/q;;;;+2
InChIKeyZFVRDZSMYCURAY-UHFFFAOYSA-N
XLogP7.20
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.94
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-bis(4-methylphenyl)phosphaniumylnaphthalen-1-yl]naphthalen-2-yl]-bis(4-methylphenyl)phosphanium;chlororuthenium(1+);1-methyl-4-propan-2-ylbenzene;chloride
CID 137319832
bis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);dichloride
CID 11319478
cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene
CID 159265894
[(3-chloro-4,5-dimethoxyphenyl)-(4-methylphenyl)methyl]hydrazine
CID 105204556
1-methyl-4-propan-2-ylbenzene;ruthenium;dihydroiodide
CID 175953909
1-methyl-4-propan-2-ylbenzene;ruthenium(2+);dichloride
CID 11551268
aniline;1-methyl-4-propan-2-ylbenzene
CID 19435769
1-chloro-3,4-dimethoxy-2-(4-propan-2-ylphenyl)benzene
CID 173233846
cumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
CID 164524639
2,4-dimethoxy-1-methylbenzene;ethane;1-phenoxy-4-propan-2-ylbenzene
CID 143595124
tris(1-methyl-4-propan-2-ylbenzene);dihydrochloride
CID 175503400
(4-methylphenyl)-(3,4,5-trimethoxy-2-phenylphenyl)methanone
CID 71574701

Frequently Asked Questions

What is the IUPAC name of chlororuthenium(1+);[2-(6-diphenylphosphaniumyl-2,3,4-trimethoxyphenyl)-3,4,5-trimethoxyphenyl]-diphenylphosphanium;1-methyl-4-propan-2-ylbenzene;chloride?
The IUPAC name of chlororuthenium(1+);[2-(6-diphenylphosphaniumyl-2,3,4-trimethoxyphenyl)-3,4,5-trimethoxyphenyl]-diphenylphosphanium;1-methyl-4-propan-2-ylbenzene;chloride (CID 134159344) is chlororuthenium(1+);[2-(6-diphenylphosphaniumyl-2,3,4-trimethoxyphenyl)-3,4,5-trimethoxyphenyl]-diphenylphosphanium;1-methyl-4-propan-2-ylbenzene;chloride.
What is the SMILES notation for chlororuthenium(1+);[2-(6-diphenylphosphaniumyl-2,3,4-trimethoxyphenyl)-3,4,5-trimethoxyphenyl]-diphenylphosphanium;1-methyl-4-propan-2-ylbenzene;chloride?
The canonical SMILES for chlororuthenium(1+);[2-(6-diphenylphosphaniumyl-2,3,4-trimethoxyphenyl)-3,4,5-trimethoxyphenyl]-diphenylphosphanium;1-methyl-4-propan-2-ylbenzene;chloride is COc1cc([PH+](c2ccccc2)c2ccccc2)c(-c2c([PH+](c3ccccc3)c3ccccc3)cc(OC)c(OC)c2OC)c(OC)c1OC.Cc1ccc(C(C)C)cc1.Cl[Ru+].[Cl-].
What is the InChIKey of chlororuthenium(1+);[2-(6-diphenylphosphaniumyl-2,3,4-trimethoxyphenyl)-3,4,5-trimethoxyphenyl]-diphenylphosphanium;1-methyl-4-propan-2-ylbenzene;chloride?
The InChIKey is ZFVRDZSMYCURAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40O6P2.C10H14.2ClH.Ru/c1-43-33-27-35(49(29-19-11-7-12-20-29)30-21-13-8-14-22-30)37(41(47-5)39(33)45-3)38-36(28-34(44-2)40(46-4)42(38)48-6)50(31-23-15-9-16-24-31)32-25-17-10-18-26-32;1-8(2)10-6-4-9(3)5-7-10;;;/h7-28H,1-6H3;4-8H,1-3H3;2*1H;/q;;;;+2.
What are the key properties of chlororuthenium(1+);[2-(6-diphenylphosphaniumyl-2,3,4-trimethoxyphenyl)-3,4,5-trimethoxyphenyl]-diphenylphosphanium;1-methyl-4-propan-2-ylbenzene;chloride?
chlororuthenium(1+);[2-(6-diphenylphosphaniumyl-2,3,4-trimethoxyphenyl)-3,4,5-trimethoxyphenyl]-diphenylphosphanium;1-methyl-4-propan-2-ylbenzene;chloride has a molecular weight of 1010.94 g/mol, XLogP of 7.20, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chlororuthenium(1+);[2-(6-diphenylphosphaniumyl-2,3,4-trimethoxyphenyl)-3,4,5-trimethoxyphenyl]-diphenylphosphanium;1-methyl-4-propan-2-ylbenzene;chloride is sourced from PubChem (CID 134159344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).