iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine

C52H47IrN3O-2 — CID 170941208

IUPACiridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
SMILESCC(C)c1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]ccc12.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C40H37N2O.C12H10N.Ir/c1-24(2)28-19-20-30-31-15-12-16-32(39(31)43-37(30)23-28)40-41-35-17-10-11-18-36(35)42(40)38-33(25(3)4)21-29(22-34(38)26(5)6)27-13-8-7-9-14-27;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h7-15,17-26H,1-6H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;
InChIKeyQMKCTKWUAFVWAK-ICMJTWPQSA-N
MW925.20 g/mol
LogP14.28
Rot. Bonds8

About iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine

iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 170941208) has the molecular formula C52H47IrN3O-2 and a molecular weight of 925.20 g/mol. Its IUPAC name is iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Nameiridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
PubChem CID170941208
Molecular FormulaC52H47IrN3O-2
Molecular Weight925.20 g/mol
Exact Mass925.35
IUPAC Nameiridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
SMILESCC(C)c1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]ccc12.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C40H37N2O.C12H10N.Ir/c1-24(2)28-19-20-30-31-15-12-16-32(39(31)43-37(30)23-28)40-41-35-17-10-11-18-36(35)42(40)38-33(25(3)4)21-29(22-34(38)26(5)6)27-13-8-7-9-14-27;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h7-15,17-26H,1-6H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;
InChIKeyQMKCTKWUAFVWAK-ICMJTWPQSA-N
XLogP14.28
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.20
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

iridium;2-(1-methyl-2-phenyl-7H-[1]benzofuro[5,6-b][1]benzofuran-7-id-8-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine
CID 168844909
CID 171461561
CID 171461561
CID 176723910
CID 176723910
1-[2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 176784473
iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
CID 167388197
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 156659546
iridium(3+);2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;bis(trimethyl-(6-phenyl-3-pyridinyl)silane)
CID 171052103
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156658093
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156657668
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
CID 167387978
4-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170941238
4-(1,1-dideuterio-2-methylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 170941221

Frequently Asked Questions

What is the IUPAC name of iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine?
The IUPAC name of iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine (CID 170941208) is iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine?
The canonical SMILES for iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine is CC(C)c1ccc2c(c1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]ccc12.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine?
The InChIKey is QMKCTKWUAFVWAK-ICMJTWPQSA-N. The full InChI is InChI=1S/C40H37N2O.C12H10N.Ir/c1-24(2)28-19-20-30-31-15-12-16-32(39(31)43-37(30)23-28)40-41-35-17-10-11-18-36(35)42(40)38-33(25(3)4)21-29(22-34(38)26(5)6)27-13-8-7-9-14-27;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h7-15,17-26H,1-6H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;.
What are the key properties of iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine?
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 925.20 g/mol, XLogP of 14.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 170941208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).