9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]pyrazole;tris(iridium);iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazol-2-ide;1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide

C139H111Ir4N16O3S-6 — CID 160752224

IUPAC9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]pyrazole;tris(iridium);iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazol-2-ide;1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide
SMILESCN1C=CN(c2[c-]cc(-c3ccccc3)cc2)[CH-]1.Cc1cc(C)n(-c2[c-]cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)n1.Cc1cc(C)n(-c2[c-]cc(-c3ccc4c5ccccc5n(C(C)(C)C)c4c3)cc2)n1.Cc1cc(C)n(-c2[c-]cccc2)n1.Cn1ccnc1-c1[c-]cccc1.O=S1(=O)c2ccccc2-c2ccc(-c3c[c-]c(-n4cccn4)cc3)cc21.[Ir+3].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncco1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C36H25N2.C27H26N3.C21H13N2O2S.C16H14N2.C11H11N2.C10H9N2.C9H7N2.C9H6NO.4Ir/c1-23-21-24(2)38(37-23)27-18-15-25(16-19-27)26-17-20-31-30-11-5-8-14-34(30)36(35(31)22-26)32-12-6-3-9-28(32)29-10-4-7-13-33(29)36;1-18-16-19(2)30(28-18)22-13-10-20(11-14-22)21-12-15-24-23-8-6-7-9-25(23)29(26(24)17-21)27(3,4)5;24-26(25)20-5-2-1-4-18(20)19-11-8-16(14-21(19)26)15-6-9-17(10-7-15)23-13-3-12-22-23;1-17-11-12-18(13-17)16-9-7-15(8-10-16)14-5-3-2-4-6-14;1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2-4-8(5-3-1)9-10-6-7-11-9;;;;/h3-18,20-22H,1-2H3;6-13,15-17H,1-5H3;1-9,11-14H;2-9,11-13H,1H3;3-6,8H,1-2H3;2-5,7-8H,1H3;1-5,7-8H;1-4,6-7H;;;;/q3*-1;-2;4*-1;;;;+3
InChIKeyQWWQVTKNTFQVER-UHFFFAOYSA-N
MW2854.46 g/mol
LogP30.75
Rot. Bonds12

About 9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]pyrazole;tris(iridium);iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazol-2-ide;1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide

9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]pyrazole;tris(iridium);iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazol-2-ide;1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide (PubChem CID 160752224) has the molecular formula C139H111Ir4N16O3S-6 and a molecular weight of 2854.46 g/mol. Its IUPAC name is 9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]pyrazole;tris(iridium);iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazol-2-ide;1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide.

Molecular Properties

Compound Name9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]pyrazole;tris(iridium);iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazol-2-ide;1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide
PubChem CID160752224
Molecular FormulaC139H111Ir4N16O3S-6
Molecular Weight2854.46 g/mol
Exact Mass2855.73
IUPAC Name9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]pyrazole;tris(iridium);iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazol-2-ide;1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide
SMILESCN1C=CN(c2[c-]cc(-c3ccccc3)cc2)[CH-]1.Cc1cc(C)n(-c2[c-]cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)n1.Cc1cc(C)n(-c2[c-]cc(-c3ccc4c5ccccc5n(C(C)(C)C)c4c3)cc2)n1.Cc1cc(C)n(-c2[c-]cccc2)n1.Cn1ccnc1-c1[c-]cccc1.O=S1(=O)c2ccccc2-c2ccc(-c3c[c-]c(-n4cccn4)cc3)cc21.[Ir+3].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncco1.[c-]1ccccc1-n1cccn1
InChIInChI=1S/C36H25N2.C27H26N3.C21H13N2O2S.C16H14N2.C11H11N2.C10H9N2.C9H7N2.C9H6NO.4Ir/c1-23-21-24(2)38(37-23)27-18-15-25(16-19-27)26-17-20-31-30-11-5-8-14-34(30)36(35(31)22-26)32-12-6-3-9-28(32)29-10-4-7-13-33(29)36;1-18-16-19(2)30(28-18)22-13-10-20(11-14-22)21-12-15-24-23-8-6-7-9-25(23)29(26(24)17-21)27(3,4)5;24-26(25)20-5-2-1-4-18(20)19-11-8-16(14-21(19)26)15-6-9-17(10-7-15)23-13-3-12-22-23;1-17-11-12-18(13-17)16-9-7-15(8-10-16)14-5-3-2-4-6-14;1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2-4-8(5-3-1)9-10-6-7-11-9;;;;/h3-18,20-22H,1-2H3;6-13,15-17H,1-5H3;1-9,11-14H;2-9,11-13H,1H3;3-6,8H,1-2H3;2-5,7-8H,1H3;1-5,7-8H;1-4,6-7H;;;;/q3*-1;-2;4*-1;;;;+3
InChIKeyQWWQVTKNTFQVER-UHFFFAOYSA-N
XLogP30.75
TPSA178.50 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002854.46
LogP ≤ 530.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]pyrazole;tris(iridium);iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazol-2-ide;1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]pyrazole;tris(iridium);iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazol-2-ide;1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide?
The IUPAC name of 9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]pyrazole;tris(iridium);iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazol-2-ide;1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide (CID 160752224) is 9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]pyrazole;tris(iridium);iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazol-2-ide;1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide.
What is the SMILES notation for 9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]pyrazole;tris(iridium);iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazol-2-ide;1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide?
The canonical SMILES for 9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]pyrazole;tris(iridium);iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazol-2-ide;1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide is CN1C=CN(c2[c-]cc(-c3ccccc3)cc2)[CH-]1.Cc1cc(C)n(-c2[c-]cc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)n1.Cc1cc(C)n(-c2[c-]cc(-c3ccc4c5ccccc5n(C(C)(C)C)c4c3)cc2)n1.Cc1cc(C)n(-c2[c-]cccc2)n1.Cn1ccnc1-c1[c-]cccc1.O=S1(=O)c2ccccc2-c2ccc(-c3c[c-]c(-n4cccn4)cc3)cc21.[Ir+3].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncco1.[c-]1ccccc1-n1cccn1.
What is the InChIKey of 9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]pyrazole;tris(iridium);iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazol-2-ide;1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide?
The InChIKey is QWWQVTKNTFQVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25N2.C27H26N3.C21H13N2O2S.C16H14N2.C11H11N2.C10H9N2.C9H7N2.C9H6NO.4Ir/c1-23-21-24(2)38(37-23)27-18-15-25(16-19-27)26-17-20-31-30-11-5-8-14-34(30)36(35(31)22-26)32-12-6-3-9-28(32)29-10-4-7-13-33(29)36;1-18-16-19(2)30(28-18)22-13-10-20(11-14-22)21-12-15-24-23-8-6-7-9-25(23)29(26(24)17-21)27(3,4)5;24-26(25)20-5-2-1-4-18(20)19-11-8-16(14-21(19)26)15-6-9-17(10-7-15)23-13-3-12-22-23;1-17-11-12-18(13-17)16-9-7-15(8-10-16)14-5-3-2-4-6-14;1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;1-12-8-7-11-10(12)9-5-3-2-4-6-9;1-2-5-9(6-3-1)11-8-4-7-10-11;1-2-4-8(5-3-1)9-10-6-7-11-9;;;;/h3-18,20-22H,1-2H3;6-13,15-17H,1-5H3;1-9,11-14H;2-9,11-13H,1H3;3-6,8H,1-2H3;2-5,7-8H,1H3;1-5,7-8H;1-4,6-7H;;;;/q3*-1;-2;4*-1;;;;+3.
What are the key properties of 9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]pyrazole;tris(iridium);iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazol-2-ide;1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide?
9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]pyrazole;tris(iridium);iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazol-2-ide;1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide has a molecular weight of 2854.46 g/mol, XLogP of 30.75, 12 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;3,5-dimethyl-1-phenylpyrazole;3,5-dimethyl-1-[4-(9,9'-spirobi[fluorene]-2-yl)benzene-6-id-1-yl]pyrazole;tris(iridium);iridium(3+);1-methyl-3-(4-phenylbenzene-6-id-1-yl)-2H-imidazol-2-ide;1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 160752224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).