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

C52H40F3IrN3O2-2 — CID 171426317

IUPAC1-[2,6-di(propan-2-yl)phenyl]-2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine
SMILESCc1c(-c2ccccc2)oc2c1[c-]c(-c1nc3ccccc3n1-c1c(C(C)C)cccc1C(C)C)c1oc3cc(C(F)(F)F)ccc3c12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C41H32F3N2O2.C11H8N.Ir/c1-22(2)27-14-11-15-28(23(3)4)36(27)46-33-17-10-9-16-32(33)45-40(46)31-21-30-24(5)37(25-12-7-6-8-13-25)48-38(30)35-29-19-18-26(41(42,43)44)20-34(29)47-39(31)35;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;
InChIKeyVLDHKMWRKMMWIG-UHFFFAOYSA-N
MW988.12 g/mol
LogP14.93
Rot. Bonds6

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

1-[2,6-di(propan-2-yl)phenyl]-2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine (PubChem CID 171426317) 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-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine.

Molecular Properties

Compound Name1-[2,6-di(propan-2-yl)phenyl]-2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine
PubChem CID171426317
Molecular FormulaC52H40F3IrN3O2-2
Molecular Weight988.12 g/mol
Exact Mass988.27
IUPAC Name1-[2,6-di(propan-2-yl)phenyl]-2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine
SMILESCc1c(-c2ccccc2)oc2c1[c-]c(-c1nc3ccccc3n1-c1c(C(C)C)cccc1C(C)C)c1oc3cc(C(F)(F)F)ccc3c12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C41H32F3N2O2.C11H8N.Ir/c1-22(2)27-14-11-15-28(23(3)4)36(27)46-33-17-10-9-16-32(33)45-40(46)31-21-30-24(5)37(25-12-7-6-8-13-25)48-38(30)35-29-19-18-26(41(42,43)44)20-34(29)47-39(31)35;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;
InChIKeyVLDHKMWRKMMWIG-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'}

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Related Compounds

2-(2,3-Difluorophenyl)-5-[[4-(3-phenylmethoxyphenyl)phenyl]methyl]imidazo[4,5-c]pyridine
CID 59130511
[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
2-(2-Fluoro-3-methylphenyl)-5-[[4-[4-fluoro-2-(3-pyrrol-1-ylpropoxy)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine
CID 71228905
(1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(6-methoxypyridin-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156479
(1S)-1-[2-(difluoromethoxy)phenyl]-7-(6-methoxypyridin-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156508
(1R)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-[6-(oxan-4-yl)-3-pyridinyl]-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 118156519
(1R)-1-[2-(difluoromethoxy)phenyl]-7-(6-methoxypyridin-3-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 122632041
1-[2-(difluoromethoxy)phenyl]-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 123407731
N-[1-[10-[2-(4,5-dimethylpyrrolidin-2-yl)-1H-imidazol-5-yl]-6-[2-(3-fluoro-5-methoxyphenyl)ethyl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]prop-1-enyl]-2-methyl-1-[1-(3-methylbutyl)pyrrolidin-2-yl]butan-1-imine
CID 123881066
1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 124022725
(1S)-1-[2-(difluoromethoxy)phenyl]-6-fluoro-7-(6-methoxy-3-pyridinyl)-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 134374702
N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[[5-[3-[2-[2-(1-piperidin-1-ylethyl)benzimidazol-1-yl]ethoxy]phenyl]pyridin-2-yl]methyl]propan-2-amine
CID 139322998

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine?
The IUPAC name of 1-[2,6-di(propan-2-yl)phenyl]-2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine (CID 171426317) is 1-[2,6-di(propan-2-yl)phenyl]-2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-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-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine?
The canonical SMILES for 1-[2,6-di(propan-2-yl)phenyl]-2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine is Cc1c(-c2ccccc2)oc2c1[c-]c(-c1nc3ccccc3n1-c1c(C(C)C)cccc1C(C)C)c1oc3cc(C(F)(F)F)ccc3c12.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 1-[2,6-di(propan-2-yl)phenyl]-2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine?
The InChIKey is VLDHKMWRKMMWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32F3N2O2.C11H8N.Ir/c1-22(2)27-14-11-15-28(23(3)4)36(27)46-33-17-10-9-16-32(33)45-40(46)31-21-30-24(5)37(25-12-7-6-8-13-25)48-38(30)35-29-19-18-26(41(42,43)44)20-34(29)47-39(31)35;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-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine?
1-[2,6-di(propan-2-yl)phenyl]-2-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-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-[3-methyl-2-phenyl-8-(trifluoromethyl)-4H-[1]benzofuro[6,7-b][1]benzofuran-4-id-5-yl]benzimidazole;iridium;2-phenylpyridine is sourced from PubChem (CID 171426317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).