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

C57H42F3IrN3O2-2 — CID 171426249

IUPACiridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;2-phenylpyridine
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]c3cc(-c4ccccc4)oc3c3c2oc2cc(C(F)(F)F)ccc23)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C46H34F3N2O2.C11H8N.Ir/c1-26(2)34-21-30(28-13-7-5-8-14-28)22-35(27(3)4)42(34)51-38-18-12-11-17-37(38)50-45(51)36-23-31-24-39(29-15-9-6-10-16-29)52-43(31)41-33-20-19-32(46(47,48)49)25-40(33)53-44(36)41;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-22,24-27H,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyRIGVMEFABUJWPF-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[6,7-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[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;2-phenylpyridine (PubChem CID 171426249) 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[6,7-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[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;2-phenylpyridine
PubChem CID171426249
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[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;2-phenylpyridine
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]c3cc(-c4ccccc4)oc3c3c2oc2cc(C(F)(F)F)ccc23)nc2ccccc21.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C46H34F3N2O2.C11H8N.Ir/c1-26(2)34-21-30(28-13-7-5-8-14-28)22-35(27(3)4)42(34)51-38-18-12-11-17-37(38)50-45(51)36-23-31-24-39(29-15-9-6-10-16-29)52-43(31)41-33-20-19-32(46(47,48)49)25-40(33)53-44(36)41;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-22,24-27H,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyRIGVMEFABUJWPF-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[6,7-b][1]benzofuran-4-id-5-yl]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
CID 67757995
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CID 71228905
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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
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CID 118156519

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[6,7-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[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;2-phenylpyridine (CID 171426249) is iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-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[6,7-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[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;2-phenylpyridine is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]c3cc(-c4ccccc4)oc3c3c2oc2cc(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[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;2-phenylpyridine?
The InChIKey is RIGVMEFABUJWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34F3N2O2.C11H8N.Ir/c1-26(2)34-21-30(28-13-7-5-8-14-28)22-35(27(3)4)42(34)51-38-18-12-11-17-37(38)50-45(51)36-23-31-24-39(29-15-9-6-10-16-29)52-43(31)41-33-20-19-32(46(47,48)49)25-40(33)53-44(36)41;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-22,24-27H,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[6,7-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[6,7-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[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;2-phenylpyridine is sourced from PubChem (CID 171426249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).