1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole

C54H52IrN4O-2 — CID 58400939

IUPAC1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc2c(oc3ccccc32)c(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C27H25N2O.C27H27N2.Ir/c1-17(2)21-16-22-20-12-8-9-13-23(20)30-26(22)24(18(3)4)25(21)29-15-14-28-27(29)19-10-6-5-7-11-19;1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;/h5-10,12-18H,1-4H3;5-13,15-20H,1-4H3;/q2*-1;
InChIKeyGTBKFFWOJCIGKM-UHFFFAOYSA-N
MW965.25 g/mol
LogP14.74
Rot. Bonds9

About 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole

1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole (PubChem CID 58400939) has the molecular formula C54H52IrN4O-2 and a molecular weight of 965.25 g/mol. Its IUPAC name is 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole.

Molecular Properties

Compound Name1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole
PubChem CID58400939
Molecular FormulaC54H52IrN4O-2
Molecular Weight965.25 g/mol
Exact Mass965.38
IUPAC Name1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc2c(oc3ccccc32)c(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C27H25N2O.C27H27N2.Ir/c1-17(2)21-16-22-20-12-8-9-13-23(20)30-26(22)24(18(3)4)25(21)29-15-14-28-27(29)19-10-6-5-7-11-19;1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;/h5-10,12-18H,1-4H3;5-13,15-20H,1-4H3;/q2*-1;
InChIKeyGTBKFFWOJCIGKM-UHFFFAOYSA-N
XLogP14.74
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.25
LogP ≤ 514.74
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

1-(2,4-diisopropyldibenzo[b,d]furan-3-yl)-2-phenyl-1H-imidazole
CID 58400869
1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;3-dibenzofuran-4-yl-1-methyl-3H-pyrrol-1-ium;iridium;iridium(3+);methanol;oxolane;bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole);trifluoromethanesulfonic acid;iodide
CID 157844496
4-cyclohexyl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-1,4-benzoxazin-7-ide;8-[1-(2,6-diethyl-4-methylphenyl)imidazol-2-yl]-3,4-dimethyl-2,3,4,7-tetrahydropyrano[3,2-b]pyridin-7-ide;8-[1-[2,6-dimethyl-4-(5-methylfuran-2-yl)phenyl]imidazol-2-yl]-3-methyl-4,7-dihydro-2H-1,3-benzoxazin-7-ide;pentakis(iridium);4-phenyl-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-1,4-benzoxazin-7-ide;4-(trifluoromethyl)-8-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-3,7-dihydro-2H-1,4-benzoxazin-7-ide
CID 158018465
2-(3H-dibenzofuran-3-id-4-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile;1-(2,6-dimethyl-4-phenylphenyl)-2-phenylimidazole-4-carbonitrile;1-(2,6-diphenylphenyl)-2-(3-isocyanobenzene-6-id-1-yl)-4-(trifluoromethyl)imidazole;pentakis(iridium);1-(2-methyldibenzofuran-1-yl)-2-phenylimidazole-4-carbonitrile;2-(6-methyl-4H-pyridin-4-id-3-yl)-1-(2,4,6-trimethylphenyl)imidazole-4-carbonitrile
CID 159936466
5-dibenzofuran-4-yl-1-(3,5-dimethylphenyl)-3-phenyl-2H-benzimidazol-2-ide;1-(3,5-dimethylphenyl)-3-phenyl-2H-benzimidazol-2-ide;3-(3,5-dimethylphenyl)-1-phenyl-5-(trifluoromethoxy)-2H-benzimidazol-2-ide;3-(3,5-dimethyl-4-pyridin-4-ylphenyl)-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;tetrakis(iridium)
CID 161491335
iridium;1-[4-(3-methyl-1-benzofuran-2-yl)-2,6-di(propan-2-yl)phenyl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 168106512
1-[2,4-Di(propan-2-yl)dibenzofuran-3-yl]-2-(4-fluoro-2-methylphenyl)-3-methylimidazol-3-ium
CID 168811719
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;1-[7-phenyl-2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-[7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 169322448
3-[3-[3-(4-Tert-butyl-2,6-diphenylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-5-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]-[1]benzofuro[3,2-c]carbazole
CID 176642288
9-[1-(3-tert-butylphenyl)-2-carbazol-9-id-1-ylbenzimidazol-4-yl]-7-[4-(trifluoromethyl)-2-pyridinyl]-8H-[1]benzofuro[2,3-b]carbazol-8-ide;platinum(2+)
CID 176642475
20-[3-[Fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-9-oxa-18,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 140951952
10-[Fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-12-pyridin-2-yl-[1]benzofuro[3,2-a]carbazole
CID 140953219

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole?
The IUPAC name of 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole (CID 58400939) is 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole.
What is the SMILES notation for 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole?
The canonical SMILES for 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc2c(oc3ccccc32)c(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir].
What is the InChIKey of 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole?
The InChIKey is GTBKFFWOJCIGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2O.C27H27N2.Ir/c1-17(2)21-16-22-20-12-8-9-13-23(20)30-26(22)24(18(3)4)25(21)29-15-14-28-27(29)19-10-6-5-7-11-19;1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;/h5-10,12-18H,1-4H3;5-13,15-20H,1-4H3;/q2*-1;.
What are the key properties of 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole?
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole has a molecular weight of 965.25 g/mol, XLogP of 14.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole is sourced from PubChem (CID 58400939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).