1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]-2-(2,9-dihydrofluoren-2-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(2,2,2-trifluoroethyl)benzene-6-id-1-yl]benzimidazole;iridium

C71H61F3IrN4O-2 — CID 167339196

IUPAC1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]-2-(2,9-dihydrofluoren-2-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(2,2,2-trifluoroethyl)benzene-6-id-1-yl]benzimidazole;iridium
SMILESCC(C)c1cc(-c2ccc3c(c2)oc2ccccc23)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2Cc2ccccc2-3)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cc(CC(F)(F)F)cc2)nc2ccccc21.[Ir]
InChIInChI=1S/C44H35N2O.C27H26F3N2.Ir/c1-26(2)36-23-30(28-20-21-34-33-14-7-10-19-41(33)47-42(34)25-28)24-37(27(3)4)43(36)46-40-18-9-8-17-39(40)45-44(46)35-16-11-15-32-31-13-6-5-12-29(31)22-38(32)35;1-17(2)21-8-7-9-22(18(3)4)25(21)32-24-11-6-5-10-23(24)31-26(32)20-14-12-19(13-15-20)16-27(28,29)30;/h5-15,17-21,23-27H,22H2,1-4H3;5-14,17-18H,16H2,1-4H3;/q2*-1;
InChIKeyIVZLEUOSPPKIKJ-UHFFFAOYSA-N
MW1235.51 g/mol
LogP19.72
Rot. Bonds10

About 1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]-2-(2,9-dihydrofluoren-2-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(2,2,2-trifluoroethyl)benzene-6-id-1-yl]benzimidazole;iridium

1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]-2-(2,9-dihydrofluoren-2-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(2,2,2-trifluoroethyl)benzene-6-id-1-yl]benzimidazole;iridium (PubChem CID 167339196) has the molecular formula C71H61F3IrN4O-2 and a molecular weight of 1235.51 g/mol. Its IUPAC name is 1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]-2-(2,9-dihydrofluoren-2-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(2,2,2-trifluoroethyl)benzene-6-id-1-yl]benzimidazole;iridium.

Molecular Properties

Compound Name1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]-2-(2,9-dihydrofluoren-2-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(2,2,2-trifluoroethyl)benzene-6-id-1-yl]benzimidazole;iridium
PubChem CID167339196
Molecular FormulaC71H61F3IrN4O-2
Molecular Weight1235.51 g/mol
Exact Mass1235.44
IUPAC Name1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]-2-(2,9-dihydrofluoren-2-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(2,2,2-trifluoroethyl)benzene-6-id-1-yl]benzimidazole;iridium
SMILESCC(C)c1cc(-c2ccc3c(c2)oc2ccccc23)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2Cc2ccccc2-3)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cc(CC(F)(F)F)cc2)nc2ccccc21.[Ir]
InChIInChI=1S/C44H35N2O.C27H26F3N2.Ir/c1-26(2)36-23-30(28-20-21-34-33-14-7-10-19-41(33)47-42(34)25-28)24-37(27(3)4)43(36)46-40-18-9-8-17-39(40)45-44(46)35-16-11-15-32-31-13-6-5-12-29(31)22-38(32)35;1-17(2)21-8-7-9-22(18(3)4)25(21)32-24-11-6-5-10-23(24)31-26(32)20-14-12-19(13-15-20)16-27(28,29)30;/h5-15,17-21,23-27H,22H2,1-4H3;5-14,17-18H,16H2,1-4H3;/q2*-1;
InChIKeyIVZLEUOSPPKIKJ-UHFFFAOYSA-N
XLogP19.72
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001235.51
LogP ≤ 519.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]-2-(2,9-dihydrofluoren-2-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(2,2,2-trifluoroethyl)benzene-6-id-1-yl]benzimidazole;iridium with MolForge

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Related Compounds

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2-[3-[3,3-Bis(1-benzofuran-2-yl)prop-2-enyl]-2-methylbenzimidazol-1-ium-1-yl]-1-(4-phenylphenyl)ethanone bromide
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Frequently Asked Questions

What is the IUPAC name of 1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]-2-(2,9-dihydrofluoren-2-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(2,2,2-trifluoroethyl)benzene-6-id-1-yl]benzimidazole;iridium?
The IUPAC name of 1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]-2-(2,9-dihydrofluoren-2-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(2,2,2-trifluoroethyl)benzene-6-id-1-yl]benzimidazole;iridium (CID 167339196) is 1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]-2-(2,9-dihydrofluoren-2-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(2,2,2-trifluoroethyl)benzene-6-id-1-yl]benzimidazole;iridium.
What is the SMILES notation for 1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]-2-(2,9-dihydrofluoren-2-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(2,2,2-trifluoroethyl)benzene-6-id-1-yl]benzimidazole;iridium?
The canonical SMILES for 1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]-2-(2,9-dihydrofluoren-2-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(2,2,2-trifluoroethyl)benzene-6-id-1-yl]benzimidazole;iridium is CC(C)c1cc(-c2ccc3c(c2)oc2ccccc23)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2Cc2ccccc2-3)nc2ccccc21.CC(C)c1cccc(C(C)C)c1-n1c(-c2[c-]cc(CC(F)(F)F)cc2)nc2ccccc21.[Ir].
What is the InChIKey of 1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]-2-(2,9-dihydrofluoren-2-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(2,2,2-trifluoroethyl)benzene-6-id-1-yl]benzimidazole;iridium?
The InChIKey is IVZLEUOSPPKIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N2O.C27H26F3N2.Ir/c1-26(2)36-23-30(28-20-21-34-33-14-7-10-19-41(33)47-42(34)25-28)24-37(27(3)4)43(36)46-40-18-9-8-17-39(40)45-44(46)35-16-11-15-32-31-13-6-5-12-29(31)22-38(32)35;1-17(2)21-8-7-9-22(18(3)4)25(21)32-24-11-6-5-10-23(24)31-26(32)20-14-12-19(13-15-20)16-27(28,29)30;/h5-15,17-21,23-27H,22H2,1-4H3;5-14,17-18H,16H2,1-4H3;/q2*-1;.
What are the key properties of 1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]-2-(2,9-dihydrofluoren-2-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(2,2,2-trifluoroethyl)benzene-6-id-1-yl]benzimidazole;iridium?
1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]-2-(2,9-dihydrofluoren-2-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(2,2,2-trifluoroethyl)benzene-6-id-1-yl]benzimidazole;iridium has a molecular weight of 1235.51 g/mol, XLogP of 19.72, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-dibenzofuran-3-yl-2,6-di(propan-2-yl)phenyl]-2-(2,9-dihydrofluoren-2-id-1-yl)benzimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-[4-(2,2,2-trifluoroethyl)benzene-6-id-1-yl]benzimidazole;iridium is sourced from PubChem (CID 167339196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).