1-[4-dibenzothiophen-4-yl-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium

C33H29IrN2S- — CID 58175629

IUPAC1-[4-dibenzothiophen-4-yl-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium
SMILESCC(C)c1cc(-c2cccc3c2sc2ccccc23)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C33H29N2S.Ir/c1-21(2)28-19-24(25-14-10-15-27-26-13-8-9-16-30(26)36-32(25)27)20-29(22(3)4)31(28)35-18-17-34-33(35)23-11-6-5-7-12-23;/h5-11,13-22H,1-4H3;/q-1;
InChIKeyUWORBDOUNQHSGR-UHFFFAOYSA-N
MW677.89 g/mol
LogP9.62
Rot. Bonds5

About 1-[4-dibenzothiophen-4-yl-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium

1-[4-dibenzothiophen-4-yl-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium (PubChem CID 58175629) has the molecular formula C33H29IrN2S- and a molecular weight of 677.89 g/mol. Its IUPAC name is 1-[4-dibenzothiophen-4-yl-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium.

Molecular Properties

Compound Name1-[4-dibenzothiophen-4-yl-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium
PubChem CID58175629
Molecular FormulaC33H29IrN2S-
Molecular Weight677.89 g/mol
Exact Mass678.17
IUPAC Name1-[4-dibenzothiophen-4-yl-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium
SMILESCC(C)c1cc(-c2cccc3c2sc2ccccc23)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C33H29N2S.Ir/c1-21(2)28-19-24(25-14-10-15-27-26-13-8-9-16-30(26)36-32(25)27)20-29(22(3)4)31(28)35-18-17-34-33(35)23-11-6-5-7-12-23;/h5-11,13-22H,1-4H3;/q-1;
InChIKeyUWORBDOUNQHSGR-UHFFFAOYSA-N
XLogP9.62
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.89
LogP ≤ 59.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-dibenzothiophen-4-yl-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-2-[(E)-2-[9-(4-imidazol-1-ylbutyl)carbazol-3-yl]ethenyl]-1,3-benzothiazol-3-ium iodide
CID 168284131
2-[3-[(2R)-2-fluoro-3-methylpentan-3-yl]dibenzothiophen-2-yl]-1-(2-methylphenyl)imidazole
CID 143856122
2-[2-Pyridin-3-yl-7-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-1-benzothiophen-6-yl]propan-2-yl thiohypofluorite
CID 144429424
1-[2,4-Di(propan-2-yl)dibenzothiophen-3-yl]-2-(4-fluoro-2-methylphenyl)-3-methylimidazol-3-ium
CID 168811741
2-[5-(1,1-difluoro-2-methylpropyl)-2H-1-benzothiophen-2-id-3-yl]-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 172076623
iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[5-(trifluoromethyl)-2H-1-benzothiophen-2-id-3-yl]benzimidazole;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 172078500
3-(1-benzothiophen-5-yl)-2-pyridin-2-yl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 178250713
2-(1-Benzothiophen-3-yl)-4-fluoro-1-(2,4,6-trimethylphenyl)imidazole
CID 140748711
2-(1-Benzothiophen-3-yl)-4-(trifluoromethyl)-1-(2,4,6-trimethylphenyl)imidazole
CID 140748805
3-[Fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]-5-pyridin-2-yl-[1]benzothiolo[3,2-c]carbazole
CID 140952161
9-[3-[Fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-thia-9,11-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
CID 140952327
9-[3-[Fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-20-thia-7,9-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 140954008

Frequently Asked Questions

What is the IUPAC name of 1-[4-dibenzothiophen-4-yl-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium?
The IUPAC name of 1-[4-dibenzothiophen-4-yl-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium (CID 58175629) is 1-[4-dibenzothiophen-4-yl-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium.
What is the SMILES notation for 1-[4-dibenzothiophen-4-yl-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium?
The canonical SMILES for 1-[4-dibenzothiophen-4-yl-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium is CC(C)c1cc(-c2cccc3c2sc2ccccc23)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir].
What is the InChIKey of 1-[4-dibenzothiophen-4-yl-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium?
The InChIKey is UWORBDOUNQHSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N2S.Ir/c1-21(2)28-19-24(25-14-10-15-27-26-13-8-9-16-30(26)36-32(25)27)20-29(22(3)4)31(28)35-18-17-34-33(35)23-11-6-5-7-12-23;/h5-11,13-22H,1-4H3;/q-1;.
What are the key properties of 1-[4-dibenzothiophen-4-yl-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium?
1-[4-dibenzothiophen-4-yl-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium has a molecular weight of 677.89 g/mol, XLogP of 9.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-dibenzothiophen-4-yl-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium is sourced from PubChem (CID 58175629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).