chloromethanone;tris(diethyl(phenyl)phosphane);ruthenium(1+) monohydride

C31H45ClOP3Ru — CID 173451477

IUPACchloromethanone;tris(diethyl(phenyl)phosphane);ruthenium(1+) monohydride
SMILESCCP(CC)c1ccccc1.CCP(CC)c1ccccc1.CCP(CC)c1ccccc1.O=[C-]Cl.[Ru+]
InChIInChI=1S/3C10H15P.CClO.Ru/c3*1-3-11(4-2)10-8-6-5-7-9-10;2-1-3;/h3*5-9H,3-4H2,1-2H3;;/q;;;-1;+1
InChIKeyOPFMLDDGBSEOMR-UHFFFAOYSA-N
MW663.15 g/mol
LogP8.79
Rot. Bonds9

About chloromethanone;tris(diethyl(phenyl)phosphane);ruthenium(1+) monohydride

chloromethanone;tris(diethyl(phenyl)phosphane);ruthenium(1+) monohydride (PubChem CID 173451477) has the molecular formula C31H45ClOP3Ru and a molecular weight of 663.15 g/mol. Its IUPAC name is chloromethanone;tris(diethyl(phenyl)phosphane);ruthenium(1+) monohydride.

Molecular Properties

Compound Namechloromethanone;tris(diethyl(phenyl)phosphane);ruthenium(1+) monohydride
PubChem CID173451477
Molecular FormulaC31H45ClOP3Ru
Molecular Weight663.15 g/mol
Exact Mass663.14
IUPAC Namechloromethanone;tris(diethyl(phenyl)phosphane);ruthenium(1+) monohydride
SMILESCCP(CC)c1ccccc1.CCP(CC)c1ccccc1.CCP(CC)c1ccccc1.O=[C-]Cl.[Ru+]
InChIInChI=1S/3C10H15P.CClO.Ru/c3*1-3-11(4-2)10-8-6-5-7-9-10;2-1-3;/h3*5-9H,3-4H2,1-2H3;;/q;;;-1;+1
InChIKeyOPFMLDDGBSEOMR-UHFFFAOYSA-N
XLogP8.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.15
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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+);tris(diethyl(phenyl)phosphane);methanone
CID 22505810
ethyl-[2-[ethyl(phenyl)phosphanyl]ethyl]-phenylphosphane
CID 22760091
chloromethanone;iridium;bis(triphenylphosphane)
CID 87157780
platinum(2+);bis(propan-1-one);bis(triphenylphosphane)
CID 11018297
chloromethanone;ruthenium(1+) monohydride;tris(tribenzylphosphane)
CID 173451845
ethyl(diphenyl)phosphane;trichlororuthenium
CID 159343437
(2-diethylphosphanylphenyl)-diethylphosphane
CID 14874086
dipentyl(phenyl)phosphane
CID 3085487
dichloronickel;bis(diphenyl(propyl)phosphane)
CID 87129784
dichloroiron;diphenyl(propyl)phosphane
CID 175149268
butane;triphenylphosphane
CID 161447439
(S)-ethyl-methyl-phenylphosphane
CID 10909914

Frequently Asked Questions

What is the IUPAC name of chloromethanone;tris(diethyl(phenyl)phosphane);ruthenium(1+) monohydride?
The IUPAC name of chloromethanone;tris(diethyl(phenyl)phosphane);ruthenium(1+) monohydride (CID 173451477) is chloromethanone;tris(diethyl(phenyl)phosphane);ruthenium(1+) monohydride.
What is the SMILES notation for chloromethanone;tris(diethyl(phenyl)phosphane);ruthenium(1+) monohydride?
The canonical SMILES for chloromethanone;tris(diethyl(phenyl)phosphane);ruthenium(1+) monohydride is CCP(CC)c1ccccc1.CCP(CC)c1ccccc1.CCP(CC)c1ccccc1.O=[C-]Cl.[Ru+].
What is the InChIKey of chloromethanone;tris(diethyl(phenyl)phosphane);ruthenium(1+) monohydride?
The InChIKey is OPFMLDDGBSEOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H15P.CClO.Ru/c3*1-3-11(4-2)10-8-6-5-7-9-10;2-1-3;/h3*5-9H,3-4H2,1-2H3;;/q;;;-1;+1.
What are the key properties of chloromethanone;tris(diethyl(phenyl)phosphane);ruthenium(1+) monohydride?
chloromethanone;tris(diethyl(phenyl)phosphane);ruthenium(1+) monohydride has a molecular weight of 663.15 g/mol, XLogP of 8.79, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethanone;tris(diethyl(phenyl)phosphane);ruthenium(1+) monohydride is sourced from PubChem (CID 173451477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).