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

C57H42F3IrN3O2-2 — CID 171426273

IUPACiridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;2-phenylpyridine
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]c3oc(-c4ccccc4)cc3c3c2oc2cc(C(F)(F)F)ccc23)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C46H34F3N2O2.C11H8N.Ir/c1-26(2)33-21-30(28-13-7-5-8-14-28)22-34(27(3)4)43(33)51-38-18-12-11-17-37(38)50-45(51)36-25-41-35(24-39(52-41)29-15-9-6-10-16-29)42-32-20-19-31(46(47,48)49)23-40(32)53-44(36)42;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-24,26-27H,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyWAZJQUKAHFRAJN-UHFFFAOYSA-N
MW1050.19 g/mol
LogP16.28
Rot. Bonds7

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

iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;2-phenylpyridine (PubChem CID 171426273) has the molecular formula C57H42F3IrN3O2-2 and a molecular weight of 1050.19 g/mol. Its IUPAC name is iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;2-phenylpyridine
PubChem CID171426273
Molecular FormulaC57H42F3IrN3O2-2
Molecular Weight1050.19 g/mol
Exact Mass1050.29
IUPAC Nameiridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;2-phenylpyridine
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]c3oc(-c4ccccc4)cc3c3c2oc2cc(C(F)(F)F)ccc23)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C46H34F3N2O2.C11H8N.Ir/c1-26(2)33-21-30(28-13-7-5-8-14-28)22-34(27(3)4)43(33)51-38-18-12-11-17-37(38)50-45(51)36-25-41-35(24-39(52-41)29-15-9-6-10-16-29)42-32-20-19-31(46(47,48)49)23-40(32)53-44(36)42;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-24,26-27H,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyWAZJQUKAHFRAJN-UHFFFAOYSA-N
XLogP16.28
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001050.19
LogP ≤ 516.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
CID 146764655
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium
CID 147101258
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 147400902
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
CID 149027843
2-(7,9-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
CID 149310364
2-(7-Fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium
CID 152876595
2-(7,9-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium
CID 153464435
1-(2,6-Diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylimidazol-3-ium
CID 153464537
2-(7,9-Difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
CID 153464562
2-(7,9-Difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 153464590
2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylimidazol-3-ium
CID 153464614
1-(2,6-Diphenylphenyl)-2-(7-fluoro-3-methyldibenzofuran-4-yl)-3-methylbenzimidazol-3-ium
CID 153464634

Frequently Asked Questions

What is the IUPAC name of iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;2-phenylpyridine?
The IUPAC name of iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;2-phenylpyridine (CID 171426273) is iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;2-phenylpyridine.
What is the SMILES notation for iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;2-phenylpyridine?
The canonical SMILES for iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;2-phenylpyridine is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]c3oc(-c4ccccc4)cc3c3c2oc2cc(C(F)(F)F)ccc23)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;2-phenylpyridine?
The InChIKey is WAZJQUKAHFRAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34F3N2O2.C11H8N.Ir/c1-26(2)33-21-30(28-13-7-5-8-14-28)22-34(27(3)4)43(33)51-38-18-12-11-17-37(38)50-45(51)36-25-41-35(24-39(52-41)29-15-9-6-10-16-29)42-32-20-19-31(46(47,48)49)23-40(32)53-44(36)42;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-24,26-27H,1-4H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;2-phenylpyridine?
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;2-phenylpyridine has a molecular weight of 1050.19 g/mol, XLogP of 16.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;2-phenylpyridine is sourced from PubChem (CID 171426273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).