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

C27H25IrN2O- — CID 58400868

IUPAC1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium
SMILESCC(C)c1cc2c(oc3ccccc32)c(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C27H25N2O.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;/h5-10,12-18H,1-4H3;/q-1;
InChIKeyXWKRWKNQISOJCW-UHFFFAOYSA-N
MW585.73 g/mol
LogP7.48
Rot. Bonds4

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

1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium (PubChem CID 58400868) has the molecular formula C27H25IrN2O- and a molecular weight of 585.73 g/mol. Its IUPAC name is 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium.

Molecular Properties

Compound Name1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium
PubChem CID58400868
Molecular FormulaC27H25IrN2O-
Molecular Weight585.73 g/mol
Exact Mass586.16
IUPAC Name1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium
SMILESCC(C)c1cc2c(oc3ccccc32)c(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C27H25N2O.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;/h5-10,12-18H,1-4H3;/q-1;
InChIKeyXWKRWKNQISOJCW-UHFFFAOYSA-N
XLogP7.48
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.73
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;pentakis(1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole);bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);pentakis(iridium);bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole)
CID 157479785
CID 140637851
CID 140637851
1-[[2,4-di(propan-2-yl)dibenzofuran-3-yl]methyl]-2-phenylimidazole;1-[[2,6-di(propan-2-yl)phenyl]methyl]-2-phenylimidazole;platinum(2+)
CID 171723096
1-[2,4-di(propan-2-yl)dibenzothiophen-1-yl]-2-phenylimidazole;iridium
CID 58400900
1-[1,3-di(propan-2-yl)dibenzothiophen-4-yl]-2-phenylimidazole;iridium
CID 58400950
CID 158857881
CID 158857881
CID 140637801
CID 140637801
7-(2-phenylimidazol-1-yl)-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 86711088
1-[1,3-bis(2-methylpropyl)dibenzofuran-2-yl]-2-phenylimidazole;1-[1,3-bis(2-methylpropyl)dibenzofuran-4-yl]-2-phenylimidazole;1-[2,4-bis(2-methylpropyl)dibenzofuran-1-yl]-2-phenylimidazole;1-[2,4-bis(2-methylpropyl)dibenzofuran-3-yl]-2-phenylimidazole;tetrakis(iridium)
CID 158042556
1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole
CID 160847265
1-(1,3-dicyclohexyldibenzofuran-4-yl)-2-phenylimidazole;iridium
CID 58400909
1-(2,4-dicyclohexyldibenzofuran-1-yl)-2-phenylimidazole;iridium
CID 58401045

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium?
The IUPAC name of 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium (CID 58400868) is 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium.
What is the SMILES notation for 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium?
The canonical SMILES for 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium is 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?
The InChIKey is XWKRWKNQISOJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2O.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;/h5-10,12-18H,1-4H3;/q-1;.
What are the key properties of 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium?
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium has a molecular weight of 585.73 g/mol, XLogP of 7.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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 is sourced from PubChem (CID 58400868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).