3-diphenylphosphoryl-2H-naphthalen-2-ide;iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide

C41H30IrN2OP — CID 164702160

IUPAC3-diphenylphosphoryl-2H-naphthalen-2-ide;iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide
SMILESO=P(c1[c-]cc2ccccc2c1)(c1ccccc1)c1ccccc1.[Ir+3].[c-]1ccccc1N1[CH-]N(c2ccccc2)c2ccccc21
InChIInChI=1S/C22H16OP.C19H14N2.Ir/c23-24(20-11-3-1-4-12-20,21-13-5-2-6-14-21)22-16-15-18-9-7-8-10-19(18)17-22;1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;/h1-15,17H;1-11,13-15H;/q-1;-2;+3
InChIKeyUVPOXFAMDZUKLR-UHFFFAOYSA-N
MW789.90 g/mol
LogP9.17
Rot. Bonds5

About 3-diphenylphosphoryl-2H-naphthalen-2-ide;iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide

3-diphenylphosphoryl-2H-naphthalen-2-ide;iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide (PubChem CID 164702160) has the molecular formula C41H30IrN2OP and a molecular weight of 789.90 g/mol. Its IUPAC name is 3-diphenylphosphoryl-2H-naphthalen-2-ide;iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide.

Molecular Properties

Compound Name3-diphenylphosphoryl-2H-naphthalen-2-ide;iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide
PubChem CID164702160
Molecular FormulaC41H30IrN2OP
Molecular Weight789.90 g/mol
Exact Mass790.17
IUPAC Name3-diphenylphosphoryl-2H-naphthalen-2-ide;iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide
SMILESO=P(c1[c-]cc2ccccc2c1)(c1ccccc1)c1ccccc1.[Ir+3].[c-]1ccccc1N1[CH-]N(c2ccccc2)c2ccccc21
InChIInChI=1S/C22H16OP.C19H14N2.Ir/c23-24(20-11-3-1-4-12-20,21-13-5-2-6-14-21)22-16-15-18-9-7-8-10-19(18)17-22;1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;/h1-15,17H;1-11,13-15H;/q-1;-2;+3
InChIKeyUVPOXFAMDZUKLR-UHFFFAOYSA-N
XLogP9.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.90
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentakis(iridium);1-phenyl-3-phenyl-2H-benzimidazol-2-ide;bis(1-phenyl-3-phenyl-2H-benzo[f]benzimidazol-2-ide);pentakis(1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide);bis(1-phenyl-3-phenyl-2H-imidazol-2-ide)
CID 158803575
iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide
CID 58556265
iridium;1-phenyl-3-phenyl-2H-imidazo[4,5-b]quinoxalin-2-ide
CID 140806316
lawrencium;1-methyl-3-phenyl-2H-benzimidazol-2-ide
CID 170209546
CID 163569747
CID 163569747
3-dinaphthalen-2-ylphosphoryl-2H-naphthalen-2-ide;iridium;2-phenylpyridine
CID 164702155
1,4-diphenyl-2H-imidazol-2-ide;1-methyl-3-phenyl-2H-benzimidazol-2-ide;4-methyl-1-phenyl-2H-imidazol-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;platinum
CID 172514248
1,5-bis(2-methylphenyl)-3-phenyl-2H-benzimidazol-2-ide;iridium
CID 140794449
CID 158966292
CID 158966292
2-[diphenyl(phenyl)methyl]pyridine;pentakis(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;3-methyl-1-phenyl-2H-imidazo[4,5-b]pyridin-2-ide;1-methyl-3-phenyl-2H-imidazol-2-ide;1-phenyl-3-phenyl-2H-benzimidazol-2-ide;tetrakis(2-(2-phenylpropan-2-yl)pyridine)
CID 161426346
[2,3-dimethyl-3-(1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-5-yl)butan-2-yl]-trimethylsilane;iridium
CID 154618964
iridium(3+);2-[3-phenyl-6-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2H-benzimidazol-2-id-1-yl]phenol;2-[3-(4-phenylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine
CID 171438785

Frequently Asked Questions

What is the IUPAC name of 3-diphenylphosphoryl-2H-naphthalen-2-ide;iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide?
The IUPAC name of 3-diphenylphosphoryl-2H-naphthalen-2-ide;iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide (CID 164702160) is 3-diphenylphosphoryl-2H-naphthalen-2-ide;iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide.
What is the SMILES notation for 3-diphenylphosphoryl-2H-naphthalen-2-ide;iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide?
The canonical SMILES for 3-diphenylphosphoryl-2H-naphthalen-2-ide;iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide is O=P(c1[c-]cc2ccccc2c1)(c1ccccc1)c1ccccc1.[Ir+3].[c-]1ccccc1N1[CH-]N(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-diphenylphosphoryl-2H-naphthalen-2-ide;iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide?
The InChIKey is UVPOXFAMDZUKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16OP.C19H14N2.Ir/c23-24(20-11-3-1-4-12-20,21-13-5-2-6-14-21)22-16-15-18-9-7-8-10-19(18)17-22;1-3-9-16(10-4-1)20-15-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20;/h1-15,17H;1-11,13-15H;/q-1;-2;+3.
What are the key properties of 3-diphenylphosphoryl-2H-naphthalen-2-ide;iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide?
3-diphenylphosphoryl-2H-naphthalen-2-ide;iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide has a molecular weight of 789.90 g/mol, XLogP of 9.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diphenylphosphoryl-2H-naphthalen-2-ide;iridium(3+);1-phenyl-3-phenyl-2H-benzimidazol-2-ide is sourced from PubChem (CID 164702160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).