2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole

C58H38IrN7O — CID 171438497

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole
SMILESCn1ccnc1-c1[c-]ccc2c1oc1ccccc12.[Ir+3].[c-]1ccc(-c2cccc3c2n2c4cc(Cc5cccnc5-c5[c-]cccc5)ccc4nc2n3-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C42H27N5.C16H11N2O.Ir/c1-3-12-30(13-4-1)40-33(16-11-25-44-40)26-29-22-23-37-39(27-29)47-41-35(31-14-9-15-32(28-31)36-20-7-8-24-43-36)19-10-21-38(41)46(42(47)45-37)34-17-5-2-6-18-34;1-18-10-9-17-16(18)13-7-4-6-12-11-5-2-3-8-14(11)19-15(12)13;/h1-12,14,16-25,27-28H,26H2;2-6,8-10H,1H3;/q-2;-1;+3
InChIKeyHBBLNCVDNUGWRH-UHFFFAOYSA-N
MW1041.21 g/mol
LogP13.20
Rot. Bonds7

About 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole

2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole (PubChem CID 171438497) has the molecular formula C58H38IrN7O and a molecular weight of 1041.21 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole
PubChem CID171438497
Molecular FormulaC58H38IrN7O
Molecular Weight1041.21 g/mol
Exact Mass1041.28
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole
SMILESCn1ccnc1-c1[c-]ccc2c1oc1ccccc12.[Ir+3].[c-]1ccc(-c2cccc3c2n2c4cc(Cc5cccnc5-c5[c-]cccc5)ccc4nc2n3-c2ccccc2)cc1-c1ccccn1
InChIInChI=1S/C42H27N5.C16H11N2O.Ir/c1-3-12-30(13-4-1)40-33(16-11-25-44-40)26-29-22-23-37-39(27-29)47-41-35(31-14-9-15-32(28-31)36-20-7-8-24-43-36)19-10-21-38(41)46(42(47)45-37)34-17-5-2-6-18-34;1-18-10-9-17-16(18)13-7-4-6-12-11-5-2-3-8-14(11)19-15(12)13;/h1-12,14,16-25,27-28H,26H2;2-6,8-10H,1H3;/q-2;-1;+3
InChIKeyHBBLNCVDNUGWRH-UHFFFAOYSA-N
XLogP13.20
TPSA78.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.21
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-dimethyl-4-phenylphenyl)-2-phenylpyridine;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole
CID 171438350
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-[(3-methyl-1-phenyl-2H-imidazol-3-ium-2-id-4-yl)methyl]-5-phenyl-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole
CID 171438488
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-diphenylphenyl)imidazole;iridium;2-phenylpyridine
CID 166010889
2-(3H-dibenzofuran-3-id-4-yl)-3,5-diphenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164825468
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;2-phenylpyridine
CID 167387978
iridium(3+);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylbenzimidazole;2-phenyl-5-[2-[3-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]pyridine
CID 171438391
2-(3H-dibenzofuran-3-id-4-yl)-5-[6-[6-(3H-dibenzofuran-3-id-4-yl)-3-pyridinyl]hexyl]pyridine;1-[2,6-di(propan-2-yl)phenyl]-4-[4-[1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazol-4-yl]butyl]-2-phenylbenzimidazole;tris(iridium(3+));2-methyl-8-[5-[6-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]hexyl]-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(2-phenylpyridine)
CID 159845016
5-tert-butyl-3-phenyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164826330
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;2-phenylpyridine;trimethyl-[6-(3-phenylimidazo[4,5-b]pyridin-2-yl)-7H-dibenzofuran-7-id-3-yl]germane
CID 164826362
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)
CID 59500229
2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)-5-methyl-3-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164826899

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole (CID 171438497) is 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole is Cn1ccnc1-c1[c-]ccc2c1oc1ccccc12.[Ir+3].[c-]1ccc(-c2cccc3c2n2c4cc(Cc5cccnc5-c5[c-]cccc5)ccc4nc2n3-c2ccccc2)cc1-c1ccccn1.
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole?
The InChIKey is HBBLNCVDNUGWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N5.C16H11N2O.Ir/c1-3-12-30(13-4-1)40-33(16-11-25-44-40)26-29-22-23-37-39(27-29)47-41-35(31-14-9-15-32(28-31)36-20-7-8-24-43-36)19-10-21-38(41)46(42(47)45-37)34-17-5-2-6-18-34;1-18-10-9-17-16(18)13-7-4-6-12-11-5-2-3-8-14(11)19-15(12)13;/h1-12,14,16-25,27-28H,26H2;2-6,8-10H,1H3;/q-2;-1;+3.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole?
2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole has a molecular weight of 1041.21 g/mol, XLogP of 13.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;iridium(3+);6-phenyl-2-[(2-phenyl-3-pyridinyl)methyl]-10-(3-pyridin-2-ylbenzene-4-id-1-yl)benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 171438497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).