chlororuthenium(1+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane;methanone

C25H45ClOP2Ru — CID 87247139

IUPACchlororuthenium(1+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane;methanone
SMILESCC(C)(C)P(Cc1cccc(CP(C(C)(C)C)C(C)(C)C)c1)C(C)(C)C.Cl[Ru+].[CH-]=O
InChIInChI=1S/C24H44P2.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;;/h13-16H,17-18H2,1-12H3;1H;1H;/q;-1;;+2/p-1
InChIKeyXQYCUTOABYBCEP-UHFFFAOYSA-M
MW560.11 g/mol
LogP9.26
Rot. Bonds4

About chlororuthenium(1+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane;methanone

chlororuthenium(1+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane;methanone (PubChem CID 87247139) has the molecular formula C25H45ClOP2Ru and a molecular weight of 560.11 g/mol. Its IUPAC name is chlororuthenium(1+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane;methanone.

Molecular Properties

Compound Namechlororuthenium(1+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane;methanone
PubChem CID87247139
Molecular FormulaC25H45ClOP2Ru
Molecular Weight560.11 g/mol
Exact Mass560.17
IUPAC Namechlororuthenium(1+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane;methanone
SMILESCC(C)(C)P(Cc1cccc(CP(C(C)(C)C)C(C)(C)C)c1)C(C)(C)C.Cl[Ru+].[CH-]=O
InChIInChI=1S/C24H44P2.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;;/h13-16H,17-18H2,1-12H3;1H;1H;/q;-1;;+2/p-1
InChIKeyXQYCUTOABYBCEP-UHFFFAOYSA-M
XLogP9.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.11
LogP ≤ 59.26
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

Benzyltributylphosphonium chloride
CID 200231
Formaldehyde--1,3-xylene (1/1)
CID 168486
(1,3-Phenylenebis(methylene))bis(di-tert-butylphosphane)
CID 4188717
Benzene, 1,3-bis(diisopropylphosphinomethyl)-
CID 613693
Benzyl-tributyl-chloro-lambda5-phosphane
CID 53958384
Ditert-butyl-[2-(ditert-butylphosphanylmethyl)phenyl]phosphane
CID 54000190
Vinylbenzyl tributyl phosphonium chloride
CID 129825980
CID 134927006
CID 134927006
Chloropalladium(1+);methanidylbenzene;bis(triethylphosphane)
CID 135045407
[[3-[(Boranuidyl-tert-butyl-chlorophosphaniumyl)methyl]phenyl]methyl-tert-butyl-chlorophosphaniumyl]boranuide
CID 139173279
Ditert-butyl-[[3-(ditert-butylphosphanylmethyl)-5-fluorophenyl]methyl]phosphane
CID 101197590
Benzene, 1-(diisopropylphosphinomethyl)-3-(diisopropylphosphinylmethyl)-
CID 617298

Frequently Asked Questions

What is the IUPAC name of chlororuthenium(1+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane;methanone?
The IUPAC name of chlororuthenium(1+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane;methanone (CID 87247139) is chlororuthenium(1+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane;methanone.
What is the SMILES notation for chlororuthenium(1+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane;methanone?
The canonical SMILES for chlororuthenium(1+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane;methanone is CC(C)(C)P(Cc1cccc(CP(C(C)(C)C)C(C)(C)C)c1)C(C)(C)C.Cl[Ru+].[CH-]=O.
What is the InChIKey of chlororuthenium(1+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane;methanone?
The InChIKey is XQYCUTOABYBCEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H44P2.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;;/h13-16H,17-18H2,1-12H3;1H;1H;/q;-1;;+2/p-1.
What are the key properties of chlororuthenium(1+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane;methanone?
chlororuthenium(1+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane;methanone has a molecular weight of 560.11 g/mol, XLogP of 9.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chlororuthenium(1+);ditert-butyl-[[3-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane;methanone is sourced from PubChem (CID 87247139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).