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

C33H33IrN2S- — CID 58401052

IUPAC1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylimidazole;iridium
SMILES[Ir].[c-]1ccccc1-c1nccn1-c1c(C2CCCCC2)cc2c(sc3ccccc32)c1C1CCCCC1
InChIInChI=1S/C33H33N2S.Ir/c1-4-12-23(13-5-1)27-22-28-26-18-10-11-19-29(26)36-32(28)30(24-14-6-2-7-15-24)31(27)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;
InChIKeyLQHVMQAHOYJBSR-UHFFFAOYSA-N
MW681.93 g/mol
LogP9.80
Rot. Bonds4

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

1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylimidazole;iridium (PubChem CID 58401052) has the molecular formula C33H33IrN2S- and a molecular weight of 681.93 g/mol. Its IUPAC name is 1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylimidazole;iridium.

Molecular Properties

Compound Name1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylimidazole;iridium
PubChem CID58401052
Molecular FormulaC33H33IrN2S-
Molecular Weight681.93 g/mol
Exact Mass682.20
IUPAC Name1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylimidazole;iridium
SMILES[Ir].[c-]1ccccc1-c1nccn1-c1c(C2CCCCC2)cc2c(sc3ccccc32)c1C1CCCCC1
InChIInChI=1S/C33H33N2S.Ir/c1-4-12-23(13-5-1)27-22-28-26-18-10-11-19-29(26)36-32(28)30(24-14-6-2-7-15-24)31(27)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;
InChIKeyLQHVMQAHOYJBSR-UHFFFAOYSA-N
XLogP9.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.93
LogP ≤ 59.80
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-(2,6-dicyclopentyl-3-phenylphenyl)-2-phenylimidazole;iridium
CID 58175627
1-(1,3-dicyclohexyldibenzofuran-4-yl)-2-phenylimidazole;iridium
CID 58400909
1-(2,4-dicyclohexyldibenzofuran-1-yl)-2-phenylimidazole;iridium
CID 58401045
1-[2,6-dicyclopentyl-4-(4-propan-2-ylphenyl)phenyl]-2-phenylimidazole;iridium
CID 58175683
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
5-(1,3-dicyclohexyldibenzothiophen-4-yl)-11H-isoindolo[2,1-a]benzimidazol-10-ium;1-(1,3-dicyclohexyldibenzothiophen-2-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-1-yl)-2-phenylbenzimidazole;1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylbenzimidazole;tris(iridium)
CID 158469358
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
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
1-(2,6-dimethylphenyl)-2-phenylimidazole;platinum
CID 58162919
iridium;1-naphthalen-1-yl-2-phenylimidazole
CID 58113418
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylimidazole;iridium?
The IUPAC name of 1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylimidazole;iridium (CID 58401052) is 1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylimidazole;iridium.
What is the SMILES notation for 1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylimidazole;iridium?
The canonical SMILES for 1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylimidazole;iridium is [Ir].[c-]1ccccc1-c1nccn1-c1c(C2CCCCC2)cc2c(sc3ccccc32)c1C1CCCCC1.
What is the InChIKey of 1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylimidazole;iridium?
The InChIKey is LQHVMQAHOYJBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N2S.Ir/c1-4-12-23(13-5-1)27-22-28-26-18-10-11-19-29(26)36-32(28)30(24-14-6-2-7-15-24)31(27)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-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylimidazole;iridium?
1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylimidazole;iridium has a molecular weight of 681.93 g/mol, XLogP of 9.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylimidazole;iridium is sourced from PubChem (CID 58401052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).