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

C52H40F3IrN3O2-2 — CID 171426329

IUPAC1-[2,6-di(propan-2-yl)phenyl]-2-[1-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine
SMILESCc1c(-c2ccccc2)oc2[c-]c(-c3nc4ccccc4n3-c3c(C(C)C)cccc3C(C)C)c3oc4cc(C(F)(F)F)ccc4c3c12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C41H32F3N2O2.C11H8N.Ir/c1-22(2)27-14-11-15-28(23(3)4)37(27)46-32-17-10-9-16-31(32)45-40(46)30-21-34-35(24(5)38(48-34)25-12-7-6-8-13-25)36-29-19-18-26(41(42,43)44)20-33(29)47-39(30)36;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-20,22-23H,1-5H3;1-6,8-9H;/q2*-1;
InChIKeyVBVOWNKKEOMZKK-UHFFFAOYSA-N
MW988.12 g/mol
LogP14.93
Rot. Bonds6

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

1-[2,6-di(propan-2-yl)phenyl]-2-[1-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine (PubChem CID 171426329) has the molecular formula C52H40F3IrN3O2-2 and a molecular weight of 988.12 g/mol. Its IUPAC name is 1-[2,6-di(propan-2-yl)phenyl]-2-[1-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-2-[1-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine
PubChem CID171426329
Molecular FormulaC52H40F3IrN3O2-2
Molecular Weight988.12 g/mol
Exact Mass988.27
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-2-[1-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine
SMILESCc1c(-c2ccccc2)oc2[c-]c(-c3nc4ccccc4n3-c3c(C(C)C)cccc3C(C)C)c3oc4cc(C(F)(F)F)ccc4c3c12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C41H32F3N2O2.C11H8N.Ir/c1-22(2)27-14-11-15-28(23(3)4)37(27)46-32-17-10-9-16-31(32)45-40(46)30-21-34-35(24(5)38(48-34)25-12-7-6-8-13-25)36-29-19-18-26(41(42,43)44)20-33(29)47-39(30)36;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-20,22-23H,1-5H3;1-6,8-9H;/q2*-1;
InChIKeyVBVOWNKKEOMZKK-UHFFFAOYSA-N
XLogP14.93
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.12
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-(1,7-Difluoro-3-methyldibenzofuran-4-yl)-1-(2,6-diphenylphenyl)-3-methylbenzimidazol-3-ium
CID 146764655
2-(7,9-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 147061718
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-phenylbenzimidazol-1-ium
CID 147917757
2-(7-Fluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-propan-2-ylphenyl)benzimidazol-1-ium
CID 148651372
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)imidazol-1-ium
CID 153464294
2-(7,9-Difluoro-3-methyldibenzofuran-4-yl)-1-[2,6-di(propan-2-yl)phenyl]-3-methylimidazol-3-ium
CID 153464370
2-(7,9-Difluoro-3-methyldibenzofuran-4-yl)-1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium
CID 153464435

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-[1-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-[1-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine (CID 171426329) is 1-[2,6-di(propan-2-yl)phenyl]-2-[1-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine.
What is the SMILES notation for 1-[2,6-di(propan-2-yl)phenyl]-2-[1-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2-[1-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine is Cc1c(-c2ccccc2)oc2[c-]c(-c3nc4ccccc4n3-c3c(C(C)C)cccc3C(C)C)c3oc4cc(C(F)(F)F)ccc4c3c12.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2-[1-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine?
The InChIKey is VBVOWNKKEOMZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32F3N2O2.C11H8N.Ir/c1-22(2)27-14-11-15-28(23(3)4)37(27)46-32-17-10-9-16-31(32)45-40(46)30-21-34-35(24(5)38(48-34)25-12-7-6-8-13-25)36-29-19-18-26(41(42,43)44)20-33(29)47-39(30)36;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6-20,22-23H,1-5H3;1-6,8-9H;/q2*-1;.
What are the key properties of 1-[2,6-di(propan-2-yl)phenyl]-2-[1-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine?
1-[2,6-di(propan-2-yl)phenyl]-2-[1-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine has a molecular weight of 988.12 g/mol, XLogP of 14.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-di(propan-2-yl)phenyl]-2-[1-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[5,4-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine is sourced from PubChem (CID 171426329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).