1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole

C54H52IrN4S-2 — CID 58400970

IUPAC1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc2c(sc3ccccc32)c(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C27H25N2S.C27H27N2.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;1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;/h5-10,12-18H,1-4H3;5-13,15-20H,1-4H3;/q2*-1;
InChIKeyCREXVORBESAFKT-UHFFFAOYSA-N
MW981.32 g/mol
LogP15.20
Rot. Bonds9

About 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole

1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole (PubChem CID 58400970) has the molecular formula C54H52IrN4S-2 and a molecular weight of 981.32 g/mol. Its IUPAC name is 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole.

Molecular Properties

Compound Name1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole
PubChem CID58400970
Molecular FormulaC54H52IrN4S-2
Molecular Weight981.32 g/mol
Exact Mass981.36
IUPAC Name1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc2c(sc3ccccc32)c(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C27H25N2S.C27H27N2.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;1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;/h5-10,12-18H,1-4H3;5-13,15-20H,1-4H3;/q2*-1;
InChIKeyCREXVORBESAFKT-UHFFFAOYSA-N
XLogP15.20
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.32
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-carbazol-9-yl-10H-imidazo[2,1-a]isoquinolin-10-ide;7-indol-1-yl-10H-imidazo[2,1-a]isoquinolin-10-ide;pentakis(iridium);7-(5-methylthiophen-2-yl)-10H-imidazo[2,1-a]isoquinolin-10-ide;7-(9-phenylcarbazol-3-yl)-10H-imidazo[2,1-a]isoquinolin-10-ide;3-[2-(trifluoromethyl)phenyl]-10H-imidazo[2,1-a]isoquinolin-10-ide
CID 158035796
1-[2,4-Di(propan-2-yl)dibenzothiophen-3-yl]-2-(4-fluoro-2-methylphenyl)-3-methylimidazol-3-ium
CID 168811741
10-[3-[Fluoro-[3-(1-methylbenzimidazol-2-yl)phenyl]methyl]phenyl]-14-thia-8,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene
CID 140955833
1-(6-Fluoro-2-propan-2-yldibenzothiophen-1-yl)-2-phenylimidazole
CID 141693846
(5S)-5-[3-(6-tert-butyl-3-ethenyl-4-propan-2-yl-2-propyl-1-benzothiophen-5-yl)-2-(2,4-difluorophenyl)imidazol-1-ium-1-yl]-7,9-difluoro-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5H-imidazo[2,1-a]isoindol-4-ium
CID 145617262
11-[4-(3-Phenylimidazo[4,5-b]pyridin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 21357003
Iridium(3+);tris(2-phenyl-1-(2,4,6-tritert-butylphenyl)imidazole)
CID 57648525
1-[4-(5-Butylthiophen-2-yl)-2,6-dimethylphenyl]-2-phenylimidazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 57894878
3-[1-(2,6-dimethyl-4-octylphenyl)imidazol-2-yl]-9-methyl-2H-carbazol-2-ide;iridium;9-methyl-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide
CID 57894924
3-[1-[4-(3-ethylhexyl)-2,6-dimethylphenyl]imidazol-2-yl]-9-(2-methylphenyl)-2H-carbazol-2-ide;iridium;9-(2-methylphenyl)-3-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-2H-carbazol-2-ide
CID 57894931
3-[1-[4-[3-(2-ethylbutyl)phenyl]phenyl]imidazol-2-yl]-9-phenyl-2H-carbazol-2-ide;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 57894943
2-(3H-dibenzothiophen-3-id-2-yl)-1-(4-hexyl-2,3,5,6-tetramethylphenyl)imidazole;iridium
CID 57894955

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole?
The IUPAC name of 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole (CID 58400970) is 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole.
What is the SMILES notation for 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole?
The canonical SMILES for 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc2c(sc3ccccc32)c(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir].
What is the InChIKey of 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole?
The InChIKey is CREXVORBESAFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2S.C27H27N2.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;1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;/h5-10,12-18H,1-4H3;5-13,15-20H,1-4H3;/q2*-1;.
What are the key properties of 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole?
1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole has a molecular weight of 981.32 g/mol, XLogP of 15.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-di(propan-2-yl)dibenzothiophen-3-yl]-2-phenylimidazole;iridium;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole is sourced from PubChem (CID 58400970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).