chloromethanone;ruthenium(1+) monohydride;tris(tribenzylphosphane)

C64H63ClOP3Ru — CID 173451845

IUPACchloromethanone;ruthenium(1+) monohydride;tris(tribenzylphosphane)
SMILESO=[C-]Cl.[Ru+].c1ccc(CP(Cc2ccccc2)Cc2ccccc2)cc1.c1ccc(CP(Cc2ccccc2)Cc2ccccc2)cc1.c1ccc(CP(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/3C21H21P.CClO.Ru/c3*1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21;2-1-3;/h3*1-15H,16-18H2;;/q;;;-1;+1
InChIKeyILRAMEWFNJKQFD-UHFFFAOYSA-N
MW1077.65 g/mol
LogP18.50
Rot. Bonds18

About chloromethanone;ruthenium(1+) monohydride;tris(tribenzylphosphane)

chloromethanone;ruthenium(1+) monohydride;tris(tribenzylphosphane) (PubChem CID 173451845) has the molecular formula C64H63ClOP3Ru and a molecular weight of 1077.65 g/mol. Its IUPAC name is chloromethanone;ruthenium(1+) monohydride;tris(tribenzylphosphane).

Molecular Properties

Compound Namechloromethanone;ruthenium(1+) monohydride;tris(tribenzylphosphane)
PubChem CID173451845
Molecular FormulaC64H63ClOP3Ru
Molecular Weight1077.65 g/mol
Exact Mass1077.28
IUPAC Namechloromethanone;ruthenium(1+) monohydride;tris(tribenzylphosphane)
SMILESO=[C-]Cl.[Ru+].c1ccc(CP(Cc2ccccc2)Cc2ccccc2)cc1.c1ccc(CP(Cc2ccccc2)Cc2ccccc2)cc1.c1ccc(CP(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/3C21H21P.CClO.Ru/c3*1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21;2-1-3;/h3*1-15H,16-18H2;;/q;;;-1;+1
InChIKeyILRAMEWFNJKQFD-UHFFFAOYSA-N
XLogP18.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.65
LogP ≤ 518.50
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'}

Analyze chloromethanone;ruthenium(1+) monohydride;tris(tribenzylphosphane) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

palladium;bis(tribenzylphosphane)
CID 87652258
dibenzyl(2-dibenzylphosphanylethyl)phosphane;dichloronickel
CID 6102221
dibenzyl-[2-(2-dibenzylphosphanylethoxy)ethyl]phosphane
CID 12037877
chloromethanone;tris(diethyl(phenyl)phosphane);ruthenium(1+) monohydride
CID 173451477
bis(benzyl(diphenyl)phosphane);dichloropalladium
CID 134992154
chloromethanone;iridium;bis(triphenylphosphane)
CID 87157780
benzyl-butyl-ethylphosphane
CID 54234955
benzyl-[2-[benzyl(tert-butyl)phosphanyl]phenyl]-tert-butylphosphane
CID 102459485
dibenzyl(1-dibenzylphosphanylethyl)phosphane
CID 21296881
chloromethylbenzene;formaldehyde
CID 157080705
benzyl(oxo)phosphanium
CID 123164932
(benzylamino)methanone;iridium
CID 177404919

Frequently Asked Questions

What is the IUPAC name of chloromethanone;ruthenium(1+) monohydride;tris(tribenzylphosphane)?
The IUPAC name of chloromethanone;ruthenium(1+) monohydride;tris(tribenzylphosphane) (CID 173451845) is chloromethanone;ruthenium(1+) monohydride;tris(tribenzylphosphane).
What is the SMILES notation for chloromethanone;ruthenium(1+) monohydride;tris(tribenzylphosphane)?
The canonical SMILES for chloromethanone;ruthenium(1+) monohydride;tris(tribenzylphosphane) is O=[C-]Cl.[Ru+].c1ccc(CP(Cc2ccccc2)Cc2ccccc2)cc1.c1ccc(CP(Cc2ccccc2)Cc2ccccc2)cc1.c1ccc(CP(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of chloromethanone;ruthenium(1+) monohydride;tris(tribenzylphosphane)?
The InChIKey is ILRAMEWFNJKQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H21P.CClO.Ru/c3*1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21;2-1-3;/h3*1-15H,16-18H2;;/q;;;-1;+1.
What are the key properties of chloromethanone;ruthenium(1+) monohydride;tris(tribenzylphosphane)?
chloromethanone;ruthenium(1+) monohydride;tris(tribenzylphosphane) has a molecular weight of 1077.65 g/mol, XLogP of 18.50, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethanone;ruthenium(1+) monohydride;tris(tribenzylphosphane) is sourced from PubChem (CID 173451845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).