dicyclohexylphosphorylbenzene;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide

C36H39IrN2OP-2 — CID 164702277

IUPACdicyclohexylphosphorylbenzene;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide
SMILESCn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.O=P(c1[c-]cccc1)(C1CCCCC1)C1CCCCC1.[Ir]
InChIInChI=1S/C18H13N2.C18H26OP.Ir/c1-20-17-11-3-2-7-13(17)14-8-6-9-15(18(14)20)16-10-4-5-12-19-16;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h2-8,10-12H,1H3;1,4-5,10,17-18H,2-3,6-9,12-15H2;/q2*-1;
InChIKeyAPHGGDLSNMMIPI-UHFFFAOYSA-N
MW738.91 g/mol
LogP9.33
Rot. Bonds4

About dicyclohexylphosphorylbenzene;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide

dicyclohexylphosphorylbenzene;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide (PubChem CID 164702277) has the molecular formula C36H39IrN2OP-2 and a molecular weight of 738.91 g/mol. Its IUPAC name is dicyclohexylphosphorylbenzene;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide.

Molecular Properties

Compound Namedicyclohexylphosphorylbenzene;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide
PubChem CID164702277
Molecular FormulaC36H39IrN2OP-2
Molecular Weight738.91 g/mol
Exact Mass739.24
IUPAC Namedicyclohexylphosphorylbenzene;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide
SMILESCn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.O=P(c1[c-]cccc1)(C1CCCCC1)C1CCCCC1.[Ir]
InChIInChI=1S/C18H13N2.C18H26OP.Ir/c1-20-17-11-3-2-7-13(17)14-8-6-9-15(18(14)20)16-10-4-5-12-19-16;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h2-8,10-12H,1H3;1,4-5,10,17-18H,2-3,6-9,12-15H2;/q2*-1;
InChIKeyAPHGGDLSNMMIPI-UHFFFAOYSA-N
XLogP9.33
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.91
LogP ≤ 59.33
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

diphenylphosphorylbenzene;iridium;9-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide
CID 164702154
CID 164702290
CID 164702290
9-[4-[6-(4-carbazol-9-ylbenzene-6-id-1-yl)-1,2,4,5-tetrazin-3-yl]phenyl]carbazole;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide
CID 153468266
2-(3H-dibenzofuran-3-id-4-yl)pyridine;diphenylphosphorylbenzene;iridium
CID 164702147
iridium(3+);9-(2-methylpropyl)-1-pyridin-2-yl-2H-carbazol-2-ide;bis(2-phenylpyridine)
CID 59500210
1-[1-adamantyl(phenyl)phosphoryl]adamantane;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium
CID 164702137
11-methyl-5-pyridin-2-ylbenzo[a]carbazole
CID 58410525
5-cyclohexyl-2-phenylpyridine;iridium;trimethyl-(6-pyridin-2-yl-7H-dibenzofuran-7-id-4-yl)silane
CID 155608565
9-cyclopentyl-1-pyridin-2-ylcarbazole
CID 153432990
iridium;9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine
CID 153468241
iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;pentane-2,4-dione
CID 164702305
dicyclohexylphosphorylbenzene;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium
CID 164702307

Frequently Asked Questions

What is the IUPAC name of dicyclohexylphosphorylbenzene;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide?
The IUPAC name of dicyclohexylphosphorylbenzene;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide (CID 164702277) is dicyclohexylphosphorylbenzene;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide.
What is the SMILES notation for dicyclohexylphosphorylbenzene;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide?
The canonical SMILES for dicyclohexylphosphorylbenzene;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide is Cn1c2ccccc2c2cc[c-]c(-c3ccccn3)c21.O=P(c1[c-]cccc1)(C1CCCCC1)C1CCCCC1.[Ir].
What is the InChIKey of dicyclohexylphosphorylbenzene;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide?
The InChIKey is APHGGDLSNMMIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N2.C18H26OP.Ir/c1-20-17-11-3-2-7-13(17)14-8-6-9-15(18(14)20)16-10-4-5-12-19-16;19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h2-8,10-12H,1H3;1,4-5,10,17-18H,2-3,6-9,12-15H2;/q2*-1;.
What are the key properties of dicyclohexylphosphorylbenzene;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide?
dicyclohexylphosphorylbenzene;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide has a molecular weight of 738.91 g/mol, XLogP of 9.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexylphosphorylbenzene;iridium;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide is sourced from PubChem (CID 164702277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).