iridium;2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine

C58H44F3IrN3O2-2 — CID 171426292

IUPACiridium;2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
SMILESCc1c(-c2ccccc2)oc2c1[c-]c(-c1nc3ccccc3n1-c1c(C(C)C)cc(-c3ccccc3)cc1C(C)C)c1oc3cc(C(F)(F)F)ccc3c12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C47H36F3N2O2.C11H8N.Ir/c1-26(2)34-22-31(29-14-8-6-9-15-29)23-35(27(3)4)42(34)52-39-19-13-12-18-38(39)51-46(52)37-25-36-28(5)43(30-16-10-7-11-17-30)54-44(36)41-33-21-20-32(47(48,49)50)24-40(33)53-45(37)41;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-24,26-27H,1-5H3;1-6,8-9H;/q2*-1;
InChIKeyVKYNLLYLYCSOGW-UHFFFAOYSA-N
MW1064.22 g/mol
LogP16.59
Rot. Bonds7

About iridium;2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine

iridium;2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine (PubChem CID 171426292) has the molecular formula C58H44F3IrN3O2-2 and a molecular weight of 1064.22 g/mol. Its IUPAC name is iridium;2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
PubChem CID171426292
Molecular FormulaC58H44F3IrN3O2-2
Molecular Weight1064.22 g/mol
Exact Mass1064.30
IUPAC Nameiridium;2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine
SMILESCc1c(-c2ccccc2)oc2c1[c-]c(-c1nc3ccccc3n1-c1c(C(C)C)cc(-c3ccccc3)cc1C(C)C)c1oc3cc(C(F)(F)F)ccc3c12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C47H36F3N2O2.C11H8N.Ir/c1-26(2)34-22-31(29-14-8-6-9-15-29)23-35(27(3)4)42(34)52-39-19-13-12-18-38(39)51-46(52)37-25-36-28(5)43(30-16-10-7-11-17-30)54-44(36)41-33-21-20-32(47(48,49)50)24-40(33)53-45(37)41;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-24,26-27H,1-5H3;1-6,8-9H;/q2*-1;
InChIKeyVKYNLLYLYCSOGW-UHFFFAOYSA-N
XLogP16.59
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.22
LogP ≤ 516.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze iridium;2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine with MolForge

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Related Compounds

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Tert-butyl [2-[4-[[4-methyl-2-propyl-6-[1-(2,2,2-trifluoroethyl)imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] carbonate
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CID 67757930
[2-[4-[[4-Methyl-2-propyl-6-[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
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2-(2-Fluoro-3-methylphenyl)-5-[[4-[4-fluoro-2-(3-pyrrol-1-ylpropoxy)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine
CID 71228905
1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
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(1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156462
(1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(6-methoxypyridin-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
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(1S)-1-[2-(difluoromethoxy)phenyl]-7-(6-methoxypyridin-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
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Frequently Asked Questions

What is the IUPAC name of iridium;2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine?
The IUPAC name of iridium;2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine (CID 171426292) is iridium;2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine.
What is the SMILES notation for iridium;2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine?
The canonical SMILES for iridium;2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine is Cc1c(-c2ccccc2)oc2c1[c-]c(-c1nc3ccccc3n1-c1c(C(C)C)cc(-c3ccccc3)cc1C(C)C)c1oc3cc(C(F)(F)F)ccc3c12.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine?
The InChIKey is VKYNLLYLYCSOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H36F3N2O2.C11H8N.Ir/c1-26(2)34-22-31(29-14-8-6-9-15-29)23-35(27(3)4)42(34)52-39-19-13-12-18-38(39)51-46(52)37-25-36-28(5)43(30-16-10-7-11-17-30)54-44(36)41-33-21-20-32(47(48,49)50)24-40(33)53-45(37)41;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-24,26-27H,1-5H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine?
iridium;2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine has a molecular weight of 1064.22 g/mol, XLogP of 16.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;2-phenylpyridine is sourced from PubChem (CID 171426292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).