[3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane;iridium;2-phenylbenzenethiolate

C53H48IrP3S- — CID 10953173

IUPAC[3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane;iridium;2-phenylbenzenethiolate
SMILESCC(CP(c1ccccc1)c1ccccc1)(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1.[Ir].[S-]c1ccccc1-c1ccccc1
InChIInChI=1S/C41H39P3.C12H10S.Ir/c1-41(32-42(35-20-8-2-9-21-35)36-22-10-3-11-23-36,33-43(37-24-12-4-13-25-37)38-26-14-5-15-27-38)34-44(39-28-16-6-17-29-39)40-30-18-7-19-31-40;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h2-31H,32-34H2,1H3;1-9,13H;/p-1
InChIKeyJFPXRQCHOBLNJE-UHFFFAOYSA-M
MW1002.17 g/mol
LogP11.65
Rot. Bonds13

About [3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane;iridium;2-phenylbenzenethiolate

[3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane;iridium;2-phenylbenzenethiolate (PubChem CID 10953173) has the molecular formula C53H48IrP3S- and a molecular weight of 1002.17 g/mol. Its IUPAC name is [3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane;iridium;2-phenylbenzenethiolate.

Molecular Properties

Compound Name[3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane;iridium;2-phenylbenzenethiolate
PubChem CID10953173
Molecular FormulaC53H48IrP3S-
Molecular Weight1002.17 g/mol
Exact Mass1002.23
IUPAC Name[3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane;iridium;2-phenylbenzenethiolate
SMILESCC(CP(c1ccccc1)c1ccccc1)(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1.[Ir].[S-]c1ccccc1-c1ccccc1
InChIInChI=1S/C41H39P3.C12H10S.Ir/c1-41(32-42(35-20-8-2-9-21-35)36-22-10-3-11-23-36,33-43(37-24-12-4-13-25-37)38-26-14-5-15-27-38)34-44(39-28-16-6-17-29-39)40-30-18-7-19-31-40;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h2-31H,32-34H2,1H3;1-9,13H;/p-1
InChIKeyJFPXRQCHOBLNJE-UHFFFAOYSA-M
XLogP11.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.17
LogP ≤ 511.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze [3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane;iridium;2-phenylbenzenethiolate 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

carbon monoxide;chromium;[3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane
CID 134898996
(1Z,5Z)-cycloocta-1,5-diene;[3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane;rhodium;tetraphenylboranuide
CID 11983039
(3-diphenylphosphanyl-2,2-dimethylpropyl)-diphenylphosphane;methane
CID 159058846
[2,2-bis(diphenylphosphanylmethyl)-3,3-dimethylbutyl]-diphenylphosphane
CID 59318614
[2-methyl-3-phenylsulfanyl-2-(phenylsulfanylmethyl)propyl]-diphenylphosphane
CID 139171150
[2-(diphenylphosphanylmethyl)-2-ethylbutyl]-diphenylphosphane
CID 22052782
(2,2-dichloro-3-diphenylphosphanylpropyl)-diphenylphosphane;nickel(2+)
CID 131716311
2,2-dimethylpropyl(diphenyl)phosphane;formaldehyde;rhodium
CID 88689211
(Z)-but-2-enethial;[3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane;rhodium;tetraphenylboranuide
CID 11982025
2,2-dimethylhexyl(diphenyl)phosphane
CID 143507399
ethyl-phenyl-(4-phenylphenyl)phosphane
CID 21301209
(2,2-dichloro-3-diphenylphosphanylpropyl)-diphenylphosphane;palladium
CID 175711479

Frequently Asked Questions

What is the IUPAC name of [3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane;iridium;2-phenylbenzenethiolate?
The IUPAC name of [3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane;iridium;2-phenylbenzenethiolate (CID 10953173) is [3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane;iridium;2-phenylbenzenethiolate.
What is the SMILES notation for [3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane;iridium;2-phenylbenzenethiolate?
The canonical SMILES for [3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane;iridium;2-phenylbenzenethiolate is CC(CP(c1ccccc1)c1ccccc1)(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1.[Ir].[S-]c1ccccc1-c1ccccc1.
What is the InChIKey of [3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane;iridium;2-phenylbenzenethiolate?
The InChIKey is JFPXRQCHOBLNJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H39P3.C12H10S.Ir/c1-41(32-42(35-20-8-2-9-21-35)36-22-10-3-11-23-36,33-43(37-24-12-4-13-25-37)38-26-14-5-15-27-38)34-44(39-28-16-6-17-29-39)40-30-18-7-19-31-40;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;/h2-31H,32-34H2,1H3;1-9,13H;/p-1.
What are the key properties of [3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane;iridium;2-phenylbenzenethiolate?
[3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane;iridium;2-phenylbenzenethiolate has a molecular weight of 1002.17 g/mol, XLogP of 11.65, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-diphenylphosphanyl-2-(diphenylphosphanylmethyl)-2-methylpropyl]-diphenylphosphane;iridium;2-phenylbenzenethiolate is sourced from PubChem (CID 10953173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).