1-(1,3-dicyclohexyldibenzofuran-4-yl)-2-phenylimidazole;iridium

C33H33IrN2O- — CID 58400909

IUPAC1-(1,3-dicyclohexyldibenzofuran-4-yl)-2-phenylimidazole;iridium
SMILES[Ir].[c-]1ccccc1-c1nccn1-c1c(C2CCCCC2)cc(C2CCCCC2)c2c1oc1ccccc12
InChIInChI=1S/C33H33N2O.Ir/c1-4-12-23(13-5-1)27-22-28(24-14-6-2-7-15-24)31(32-30(27)26-18-10-11-19-29(26)36-32)35-21-20-34-33(35)25-16-8-3-9-17-25;/h3,8-11,16,18-24H,1-2,4-7,12-15H2;/q-1;
InChIKeyWJLFYNYBGAVXQV-UHFFFAOYSA-N
MW665.86 g/mol
LogP9.33
Rot. Bonds4

About 1-(1,3-dicyclohexyldibenzofuran-4-yl)-2-phenylimidazole;iridium

1-(1,3-dicyclohexyldibenzofuran-4-yl)-2-phenylimidazole;iridium (PubChem CID 58400909) has the molecular formula C33H33IrN2O- and a molecular weight of 665.86 g/mol. Its IUPAC name is 1-(1,3-dicyclohexyldibenzofuran-4-yl)-2-phenylimidazole;iridium.

Molecular Properties

Compound Name1-(1,3-dicyclohexyldibenzofuran-4-yl)-2-phenylimidazole;iridium
PubChem CID58400909
Molecular FormulaC33H33IrN2O-
Molecular Weight665.86 g/mol
Exact Mass666.22
IUPAC Name1-(1,3-dicyclohexyldibenzofuran-4-yl)-2-phenylimidazole;iridium
SMILES[Ir].[c-]1ccccc1-c1nccn1-c1c(C2CCCCC2)cc(C2CCCCC2)c2c1oc1ccccc12
InChIInChI=1S/C33H33N2O.Ir/c1-4-12-23(13-5-1)27-22-28(24-14-6-2-7-15-24)31(32-30(27)26-18-10-11-19-29(26)36-32)35-21-20-34-33(35)25-16-8-3-9-17-25;/h3,8-11,16,18-24H,1-2,4-7,12-15H2;/q-1;
InChIKeyWJLFYNYBGAVXQV-UHFFFAOYSA-N
XLogP9.33
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.86
LogP ≤ 59.33
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-dicyclohexyldibenzofuran-1-yl)-2-phenylimidazole;iridium
CID 58401045
1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylimidazole;iridium
CID 58401052
1-[2,6-dicyclopentyl-4-(4-propan-2-ylphenyl)phenyl]-2-phenylimidazole;iridium
CID 58175683
1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;iridium
CID 58400868
1-(2,6-dicyclopentyl-3-phenylphenyl)-2-phenylimidazole;iridium
CID 58175627
1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-2-(3H-dibenzofuran-3-id-2-yl)imidazole;2-(3H-dibenzofuran-3-id-2-yl)-1-(2,6-dicyclohexyl-4-phenylphenyl)imidazole;1-(2,6-dicyclopentyl-4-phenylphenyl)-2-(4-phenylbenzene-6-id-1-yl)imidazole;tris(iridium)
CID 158336027
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-(2,6-dicyclohexyl-4-phenylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazole;1-[4-(3,5-diphenylphenyl)-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;2-(4-fluorobenzene-6-id-1-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;tetrakis(iridium);2-phenyl-1-[4-(3-phenylphenyl)-2,6-di(propan-2-yl)phenyl]imidazole
CID 162032684
CID 158857881
CID 158857881
1-[2,6-bis(2-methylpropyl)-4-phenylphenyl]-2-(4-fluorobenzene-6-id-1-yl)imidazole;1-(2,6-dicyclohexyl-4-phenylphenyl)-2-(4-fluorobenzene-6-id-1-yl)imidazole;2-(4-fluorobenzene-6-id-1-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole;tetrakis(iridium);methane;2-phenyl-1-[4-(3-phenylphenyl)-2,6-di(propan-2-yl)phenyl]imidazole
CID 157303526
4-(12-cyclopentyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;5-methyl-2-phenylpyridine
CID 164802848
[4-(5-cyclohexyl-2-pyridinyl)-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;5-methyl-2-phenylpyridine
CID 155608383

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dicyclohexyldibenzofuran-4-yl)-2-phenylimidazole;iridium?
The IUPAC name of 1-(1,3-dicyclohexyldibenzofuran-4-yl)-2-phenylimidazole;iridium (CID 58400909) is 1-(1,3-dicyclohexyldibenzofuran-4-yl)-2-phenylimidazole;iridium.
What is the SMILES notation for 1-(1,3-dicyclohexyldibenzofuran-4-yl)-2-phenylimidazole;iridium?
The canonical SMILES for 1-(1,3-dicyclohexyldibenzofuran-4-yl)-2-phenylimidazole;iridium is [Ir].[c-]1ccccc1-c1nccn1-c1c(C2CCCCC2)cc(C2CCCCC2)c2c1oc1ccccc12.
What is the InChIKey of 1-(1,3-dicyclohexyldibenzofuran-4-yl)-2-phenylimidazole;iridium?
The InChIKey is WJLFYNYBGAVXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N2O.Ir/c1-4-12-23(13-5-1)27-22-28(24-14-6-2-7-15-24)31(32-30(27)26-18-10-11-19-29(26)36-32)35-21-20-34-33(35)25-16-8-3-9-17-25;/h3,8-11,16,18-24H,1-2,4-7,12-15H2;/q-1;.
What are the key properties of 1-(1,3-dicyclohexyldibenzofuran-4-yl)-2-phenylimidazole;iridium?
1-(1,3-dicyclohexyldibenzofuran-4-yl)-2-phenylimidazole;iridium has a molecular weight of 665.86 g/mol, XLogP of 9.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dicyclohexyldibenzofuran-4-yl)-2-phenylimidazole;iridium is sourced from PubChem (CID 58400909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).