chlororuthenium(2+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)benzene-2-id-1-yl]methyl]phosphane;methanone

C25H44ClOP2Ru — CID 58194792

IUPACchlororuthenium(2+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)benzene-2-id-1-yl]methyl]phosphane;methanone
SMILESCC(C)(C)P(Cc1[c-]c(CP(C(C)(C)C)C(C)(C)C)ccc1)C(C)(C)C.Cl[Ru+2].[CH-]=O
InChIInChI=1S/C24H43P2.CHO.ClH.Ru/c1-21(2,3)25(22(4,5)6)17-19-14-13-15-20(16-19)18-26(23(7,8)9)24(10,11)12;1-2;;/h13-15H,17-18H2,1-12H3;1H;1H;/q2*-1;;+3/p-1
InChIKeyFHSLPQHSBXNNQX-UHFFFAOYSA-M
MW559.10 g/mol
LogP9.06
Rot. Bonds4

About chlororuthenium(2+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)benzene-2-id-1-yl]methyl]phosphane;methanone

chlororuthenium(2+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)benzene-2-id-1-yl]methyl]phosphane;methanone (PubChem CID 58194792) has the molecular formula C25H44ClOP2Ru and a molecular weight of 559.10 g/mol. Its IUPAC name is chlororuthenium(2+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)benzene-2-id-1-yl]methyl]phosphane;methanone.

Molecular Properties

Compound Namechlororuthenium(2+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)benzene-2-id-1-yl]methyl]phosphane;methanone
PubChem CID58194792
Molecular FormulaC25H44ClOP2Ru
Molecular Weight559.10 g/mol
Exact Mass559.16
IUPAC Namechlororuthenium(2+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)benzene-2-id-1-yl]methyl]phosphane;methanone
SMILESCC(C)(C)P(Cc1[c-]c(CP(C(C)(C)C)C(C)(C)C)ccc1)C(C)(C)C.Cl[Ru+2].[CH-]=O
InChIInChI=1S/C24H43P2.CHO.ClH.Ru/c1-21(2,3)25(22(4,5)6)17-19-14-13-15-20(16-19)18-26(23(7,8)9)24(10,11)12;1-2;;/h13-15H,17-18H2,1-12H3;1H;1H;/q2*-1;;+3/p-1
InChIKeyFHSLPQHSBXNNQX-UHFFFAOYSA-M
XLogP9.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.10
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

chlororuthenium(1+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane;methanone
CID 87247139
bis(bromopalladium(1+));bis(ditert-butyl(phenylmethyl)phosphane)
CID 54708682
[2-[2,3-bis(ditert-butylphosphanylmethyl)phenyl]-6-(ditert-butylphosphanylmethyl)phenyl]methyl-ditert-butylphosphane
CID 140544690
ditert-butyl-[[2-(diphenylphosphanylmethyl)phenyl]methyl]phosphane
CID 87241692
ditert-butyl-[(6-phenyl-2-pyridinyl)methyl]phosphane
CID 122232365
carbanide;chlororuthenium(3+);ditert-butyl-[[6-(methylaminomethyl)-2-pyridinyl]methyl]phosphanium;1-[6-(ditert-butylphosphanylmethyl)-2-pyridinyl]-N-methylmethanamine;ethane;methanone
CID 159421006
azane;ditert-butyl-[[3-(ditert-butylphosphaniumylmethyl)benzene-2-id-1-yl]methyl]phosphanium;iridium
CID 6394919
ditert-butyl-[[6-[di(propan-2-yl)phosphanylmethyl]-2-pyridinyl]methyl]phosphane
CID 102310635
1-tert-butylsulfanyl-3-(2,6-dichlorophenyl)propan-2-amine
CID 65133097
3,5-bis(ditert-butylphosphanylmethyl)-N,N-dimethylaniline
CID 102285128
4-[[2-(2,6-dichlorophenyl)-2-methylpropyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120673517
1-(4-tert-butylcyclohexyl)-2-(2,3-dichlorophenyl)ethanone
CID 107307912

Frequently Asked Questions

What is the IUPAC name of chlororuthenium(2+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)benzene-2-id-1-yl]methyl]phosphane;methanone?
The IUPAC name of chlororuthenium(2+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)benzene-2-id-1-yl]methyl]phosphane;methanone (CID 58194792) is chlororuthenium(2+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)benzene-2-id-1-yl]methyl]phosphane;methanone.
What is the SMILES notation for chlororuthenium(2+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)benzene-2-id-1-yl]methyl]phosphane;methanone?
The canonical SMILES for chlororuthenium(2+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)benzene-2-id-1-yl]methyl]phosphane;methanone is CC(C)(C)P(Cc1[c-]c(CP(C(C)(C)C)C(C)(C)C)ccc1)C(C)(C)C.Cl[Ru+2].[CH-]=O.
What is the InChIKey of chlororuthenium(2+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)benzene-2-id-1-yl]methyl]phosphane;methanone?
The InChIKey is FHSLPQHSBXNNQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H43P2.CHO.ClH.Ru/c1-21(2,3)25(22(4,5)6)17-19-14-13-15-20(16-19)18-26(23(7,8)9)24(10,11)12;1-2;;/h13-15H,17-18H2,1-12H3;1H;1H;/q2*-1;;+3/p-1.
What are the key properties of chlororuthenium(2+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)benzene-2-id-1-yl]methyl]phosphane;methanone?
chlororuthenium(2+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)benzene-2-id-1-yl]methyl]phosphane;methanone has a molecular weight of 559.10 g/mol, XLogP of 9.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chlororuthenium(2+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)benzene-2-id-1-yl]methyl]phosphane;methanone is sourced from PubChem (CID 58194792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).