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

C54H50IrN4OS-2 — CID 58400906

IUPAC1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium
SMILESCC(C)c1cc2c(oc3ccccc32)c(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc2c(sc3ccccc32)c(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C27H25N2O.C27H25N2S.Ir/c2*1-17(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;/h2*5-10,12-18H,1-4H3;/q2*-1;
InChIKeyLEELYFKFBNOWBS-UHFFFAOYSA-N
MW995.30 g/mol
LogP15.44
Rot. Bonds8

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

1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium (PubChem CID 58400906) has the molecular formula C54H50IrN4OS-2 and a molecular weight of 995.30 g/mol. Its IUPAC name is 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium.

Molecular Properties

Compound Name1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium
PubChem CID58400906
Molecular FormulaC54H50IrN4OS-2
Molecular Weight995.30 g/mol
Exact Mass995.33
IUPAC Name1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium
SMILESCC(C)c1cc2c(oc3ccccc32)c(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc2c(sc3ccccc32)c(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C27H25N2O.C27H25N2S.Ir/c2*1-17(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;/h2*5-10,12-18H,1-4H3;/q2*-1;
InChIKeyLEELYFKFBNOWBS-UHFFFAOYSA-N
XLogP15.44
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.30
LogP ≤ 515.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
[2-[1-[2,4-Di(propan-2-yl)dibenzofuran-1-yl]imidazol-2-yl]phenyl]-[2-[2-[1-[2,6-di(propan-2-yl)phenyl]imidazol-2-yl]phenyl]propan-2-yl]-fluoro-methyl-lambda4-sulfane
CID 145179068
1-[4-(5-Hexyl-1-benzofuran-2-yl)phenyl]-2-phenylimidazole;iridium;1-phenyl-2-phenylimidazole
CID 57894883
1-[2,4-Bis(2-methylpropyl)dibenzofuran-1-yl]-2-phenylimidazole;iridium
CID 58400845
1-[2,4-Di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium
CID 58400868
1-[2,4-Di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium
CID 58400911
1-[2,4-Di(propan-2-yl)dibenzofuran-1-yl]-2-phenylimidazole;iridium
CID 58400935
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
1-(2,4-Dicyclohexyldibenzofuran-3-yl)-2-phenylimidazole;iridium
CID 58400964
1-[2,4-Bis(2-methylpropyl)dibenzofuran-3-yl]-2-phenylimidazole;iridium
CID 58401003
1-(2,4-Dicyclohexyldibenzofuran-1-yl)-2-phenylimidazole;iridium
CID 58401045
CID 58471883
CID 58471883

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium?
The IUPAC name of 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium (CID 58400906) is 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium.
What is the SMILES notation for 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium?
The canonical SMILES for 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium is CC(C)c1cc2c(oc3ccccc32)c(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc2c(sc3ccccc32)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;1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium?
The InChIKey is LEELYFKFBNOWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2O.C27H25N2S.Ir/c2*1-17(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;/h2*5-10,12-18H,1-4H3;/q2*-1;.
What are the key properties of 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium?
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium has a molecular weight of 995.30 g/mol, XLogP of 15.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium is sourced from PubChem (CID 58400906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).