chloromethanone;iridium;bis(triphenylphosphane)

C37H30ClIrOP2- — CID 87157780

IUPACchloromethanone;iridium;bis(triphenylphosphane)
SMILESO=[C-]Cl.[Ir].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.CClO.Ir/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1-3;/h2*1-15H;;/q;;-1;
InChIKeyAGOPXBJTRQSLMW-UHFFFAOYSA-N
MW780.26 g/mol
LogP7.18
Rot. Bonds6

About chloromethanone;iridium;bis(triphenylphosphane)

chloromethanone;iridium;bis(triphenylphosphane) (PubChem CID 87157780) has the molecular formula C37H30ClIrOP2- and a molecular weight of 780.26 g/mol. Its IUPAC name is chloromethanone;iridium;bis(triphenylphosphane).

Molecular Properties

Compound Namechloromethanone;iridium;bis(triphenylphosphane)
PubChem CID87157780
Molecular FormulaC37H30ClIrOP2-
Molecular Weight780.26 g/mol
Exact Mass780.11
IUPAC Namechloromethanone;iridium;bis(triphenylphosphane)
SMILESO=[C-]Cl.[Ir].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.CClO.Ir/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1-3;/h2*1-15H;;/q;;-1;
InChIKeyAGOPXBJTRQSLMW-UHFFFAOYSA-N
XLogP7.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.26
LogP ≤ 57.18
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

iodomethanone;iridium;bis(triphenylphosphane)
CID 88751514
iridium;bis(triphenylphosphane);hydrobromide
CID 173399241
triphenylphosphane
CID 139056248
chlorogold;triphenylphosphane
CID 10874691
chlorosilver;triphenylphosphane
CID 12824775
plutonium;triphenylphosphane
CID 161300359
iron dihydride;tetrakis(triphenylphosphane)
CID 172730134
palladium;bis(triphenylphosphane)
CID 10122028
tris(triphenylphosphane);trihydrochloride
CID 173282987
tris(triphenylphosphane);hydrobromide
CID 172722268
triphenylphosphane;yttrium
CID 139917776
tetrakis(triphenylphosphane);dihydrochloride
CID 172855409

Frequently Asked Questions

What is the IUPAC name of chloromethanone;iridium;bis(triphenylphosphane)?
The IUPAC name of chloromethanone;iridium;bis(triphenylphosphane) (CID 87157780) is chloromethanone;iridium;bis(triphenylphosphane).
What is the SMILES notation for chloromethanone;iridium;bis(triphenylphosphane)?
The canonical SMILES for chloromethanone;iridium;bis(triphenylphosphane) is O=[C-]Cl.[Ir].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of chloromethanone;iridium;bis(triphenylphosphane)?
The InChIKey is AGOPXBJTRQSLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15P.CClO.Ir/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2-1-3;/h2*1-15H;;/q;;-1;.
What are the key properties of chloromethanone;iridium;bis(triphenylphosphane)?
chloromethanone;iridium;bis(triphenylphosphane) has a molecular weight of 780.26 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethanone;iridium;bis(triphenylphosphane) is sourced from PubChem (CID 87157780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).