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

C27H25IrN2S- — CID 58400900

IUPAC1-[2,4-di(propan-2-yl)dibenzothiophen-1-yl]-2-phenylimidazole;iridium
SMILESCC(C)c1cc(C(C)C)c2sc3ccccc3c2c1-n1ccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C27H25N2S.Ir/c1-17(2)21-16-22(18(3)4)26-24(20-12-8-9-13-23(20)30-26)25(21)29-15-14-28-27(29)19-10-6-5-7-11-19;/h5-10,12-18H,1-4H3;/q-1;
InChIKeySQSOBLDKDUEANO-UHFFFAOYSA-N
MW601.80 g/mol
LogP7.95
Rot. Bonds4

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

1-[2,4-di(propan-2-yl)dibenzothiophen-1-yl]-2-phenylimidazole;iridium (PubChem CID 58400900) has the molecular formula C27H25IrN2S- and a molecular weight of 601.80 g/mol. Its IUPAC name is 1-[2,4-di(propan-2-yl)dibenzothiophen-1-yl]-2-phenylimidazole;iridium.

Molecular Properties

Compound Name1-[2,4-di(propan-2-yl)dibenzothiophen-1-yl]-2-phenylimidazole;iridium
PubChem CID58400900
Molecular FormulaC27H25IrN2S-
Molecular Weight601.80 g/mol
Exact Mass602.14
IUPAC Name1-[2,4-di(propan-2-yl)dibenzothiophen-1-yl]-2-phenylimidazole;iridium
SMILESCC(C)c1cc(C(C)C)c2sc3ccccc3c2c1-n1ccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C27H25N2S.Ir/c1-17(2)21-16-22(18(3)4)26-24(20-12-8-9-13-23(20)30-26)25(21)29-15-14-28-27(29)19-10-6-5-7-11-19;/h5-10,12-18H,1-4H3;/q-1;
InChIKeySQSOBLDKDUEANO-UHFFFAOYSA-N
XLogP7.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.80
LogP ≤ 57.95
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-[1,3-di(propan-2-yl)dibenzothiophen-4-yl]-2-phenylimidazole;iridium
CID 58400950
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;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
bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);iridium(3+);2-phenylpyridine
CID 170539461
1-(2,4-dicyclohexyldibenzothiophen-3-yl)-2-phenylimidazole;iridium
CID 58401052
2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine;bis(2-(3H-dibenzothiophen-3-id-4-yl)-4,5-dimethylpyridine);bis(2-(3H-dibenzothiophen-3-id-4-yl)pyridine);tetrakis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);pentakis(iridium);1-methyl-2-phenylimidazole
CID 158771200
tris(1-[2-(2,6-dimethylphenyl)-6-propan-2-ylphenyl]-2-phenylimidazole);iridium(3+)
CID 86292659
iridium;9-methyl-1,3-bis(2-methylpropyl)-2-(2-phenylimidazol-1-yl)carbazole
CID 58401026
1-(2,6-dimethylphenyl)-2-phenylimidazole;platinum
CID 58162919
1-[2,6-bis(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylimidazole;iridium
CID 59546936
iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole
CID 58175662
butan-2-ol;1-(2,6-dimethylphenyl)-2-phenylimidazole;iridium
CID 155610263

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-di(propan-2-yl)dibenzothiophen-1-yl]-2-phenylimidazole;iridium?
The IUPAC name of 1-[2,4-di(propan-2-yl)dibenzothiophen-1-yl]-2-phenylimidazole;iridium (CID 58400900) is 1-[2,4-di(propan-2-yl)dibenzothiophen-1-yl]-2-phenylimidazole;iridium.
What is the SMILES notation for 1-[2,4-di(propan-2-yl)dibenzothiophen-1-yl]-2-phenylimidazole;iridium?
The canonical SMILES for 1-[2,4-di(propan-2-yl)dibenzothiophen-1-yl]-2-phenylimidazole;iridium is CC(C)c1cc(C(C)C)c2sc3ccccc3c2c1-n1ccnc1-c1[c-]cccc1.[Ir].
What is the InChIKey of 1-[2,4-di(propan-2-yl)dibenzothiophen-1-yl]-2-phenylimidazole;iridium?
The InChIKey is SQSOBLDKDUEANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2S.Ir/c1-17(2)21-16-22(18(3)4)26-24(20-12-8-9-13-23(20)30-26)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)dibenzothiophen-1-yl]-2-phenylimidazole;iridium?
1-[2,4-di(propan-2-yl)dibenzothiophen-1-yl]-2-phenylimidazole;iridium has a molecular weight of 601.80 g/mol, XLogP of 7.95, 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)dibenzothiophen-1-yl]-2-phenylimidazole;iridium is sourced from PubChem (CID 58400900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).