9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzothiophen-4-yl]carbazole;iridium

C52H36IrN5OS- — CID 58099796

IUPAC9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzothiophen-4-yl]carbazole;iridium
SMILESCc1nn(-c2[c-]cccc2)c(C)c1-c1ccc2sc3c(-n4c5ccccc5c5ccccc54)cc(-c4nc(C)n(-c5ccc6oc7ccccc7c6c5)c4C)cc3c2c1.[Ir]
InChIInChI=1S/C52H36N5OS.Ir/c1-30-50(31(2)57(54-30)36-14-6-5-7-15-36)34-22-25-49-42(26-34)43-27-35(28-46(52(43)59-49)56-44-19-11-8-16-38(44)39-17-9-12-20-45(39)56)51-32(3)55(33(4)53-51)37-23-24-48-41(29-37)40-18-10-13-21-47(40)58-48;/h5-14,16-29H,1-4H3;/q-1;
InChIKeyOCEKTHFWFFUYNM-UHFFFAOYSA-N
MW971.18 g/mol
LogP13.79
Rot. Bonds5

About 9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzothiophen-4-yl]carbazole;iridium

9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzothiophen-4-yl]carbazole;iridium (PubChem CID 58099796) has the molecular formula C52H36IrN5OS- and a molecular weight of 971.18 g/mol. Its IUPAC name is 9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzothiophen-4-yl]carbazole;iridium.

Molecular Properties

Compound Name9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzothiophen-4-yl]carbazole;iridium
PubChem CID58099796
Molecular FormulaC52H36IrN5OS-
Molecular Weight971.18 g/mol
Exact Mass971.23
IUPAC Name9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzothiophen-4-yl]carbazole;iridium
SMILESCc1nn(-c2[c-]cccc2)c(C)c1-c1ccc2sc3c(-n4c5ccccc5c5ccccc54)cc(-c4nc(C)n(-c5ccc6oc7ccccc7c6c5)c4C)cc3c2c1.[Ir]
InChIInChI=1S/C52H36N5OS.Ir/c1-30-50(31(2)57(54-30)36-14-6-5-7-15-36)34-22-25-49-42(26-34)43-27-35(28-46(52(43)59-49)56-44-19-11-8-16-38(44)39-17-9-12-20-45(39)56)51-32(3)55(33(4)53-51)37-23-24-48-41(29-37)40-18-10-13-21-47(40)58-48;/h5-14,16-29H,1-4H3;/q-1;
InChIKeyOCEKTHFWFFUYNM-UHFFFAOYSA-N
XLogP13.79
TPSA53.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.18
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-[8-[2-[3-[1-(8-Carbazol-9-yldibenzofuran-2-yl)benzimidazol-2-yl]phenyl]benzimidazol-1-yl]dibenzofuran-2-yl]carbazole
CID 58037486
9-[2-(1-Dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzofuran-4-yl]carbazole;iridium
CID 58059152
CID 59358459
CID 59358459
CID 59358566
CID 59358566
CID 59359369
CID 59359369
5-[4,6-Di(dibenzofuran-2-yl)pyrimidin-2-yl]-12-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
CID 88949815
5-[4-Dibenzofuran-2-yl-6-(6,7-dihydrodibenzofuran-2-yl)pyrimidin-2-yl]-12-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-c]carbazole
CID 88950428
10-[6-(5-Dibenzofuran-2-ylindolo[3,2-b]indol-10-yl)-4-phenyl-2-pyridinyl]-[1]benzothiolo[3,2-b]indole
CID 89716539
9-[8-[8-(2-Ethylbenzimidazol-1-yl)dibenzofuran-2-yl]dibenzothiophen-2-yl]carbazole
CID 89948186
11-[9-[6-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole
CID 90211201
11-[9-[8-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole
CID 90211204
12-[9-[8-(4,6-Diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]carbazol-3-yl]-[1]benzothiolo[2,3-a]carbazole
CID 90211225

Frequently Asked Questions

What is the IUPAC name of 9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzothiophen-4-yl]carbazole;iridium?
The IUPAC name of 9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzothiophen-4-yl]carbazole;iridium (CID 58099796) is 9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzothiophen-4-yl]carbazole;iridium.
What is the SMILES notation for 9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzothiophen-4-yl]carbazole;iridium?
The canonical SMILES for 9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzothiophen-4-yl]carbazole;iridium is Cc1nn(-c2[c-]cccc2)c(C)c1-c1ccc2sc3c(-n4c5ccccc5c5ccccc54)cc(-c4nc(C)n(-c5ccc6oc7ccccc7c6c5)c4C)cc3c2c1.[Ir].
What is the InChIKey of 9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzothiophen-4-yl]carbazole;iridium?
The InChIKey is OCEKTHFWFFUYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N5OS.Ir/c1-30-50(31(2)57(54-30)36-14-6-5-7-15-36)34-22-25-49-42(26-34)43-27-35(28-46(52(43)59-49)56-44-19-11-8-16-38(44)39-17-9-12-20-45(39)56)51-32(3)55(33(4)53-51)37-23-24-48-41(29-37)40-18-10-13-21-47(40)58-48;/h5-14,16-29H,1-4H3;/q-1;.
What are the key properties of 9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzothiophen-4-yl]carbazole;iridium?
9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzothiophen-4-yl]carbazole;iridium has a molecular weight of 971.18 g/mol, XLogP of 13.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(1-dibenzofuran-2-yl-2,5-dimethylimidazol-4-yl)-8-(3,5-dimethyl-1-phenylpyrazol-4-yl)dibenzothiophen-4-yl]carbazole;iridium is sourced from PubChem (CID 58099796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).