9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;carbanide;bis(iridium);iridium(3+);1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide

C104H82Ir3N12O4PS-4 — CID 159324851

About 9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;carbanide;bis(iridium);iridium(3+);1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;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;carbanide;bis(iridium);iridium(3+);1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide (PubChem CID 159324851) has the molecular formula C104H82Ir3N12O4PS-4 and a molecular weight of 2203.57 g/mol. Its IUPAC name is 9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;carbanide;bis(iridium);iridium(3+);1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide.

Molecular Properties

• Compound Name: 9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;carbanide;bis(iridium);iridium(3+);1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide
• PubChem CID: 159324851
• Molecular Formula: C104H82Ir3N12O4PS-4
• Molecular Weight: 2203.57 g/mol
• Exact Mass: 2204.50
• IUPAC Name: 9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;carbanide;bis(iridium);iridium(3+);1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide
• SMILES: Cc1cc(C)n(-c2[c-]cc(-c3ccc4c5ccccc5n(C(C)(C)C)c4c3)cc2)n1.Cn1ccnc1-c1[c-]cccc1.O=P1(c2ccccc2)c2ccccc2-c2ccc(-c3c[c-]c(-n4cccn4)cc3)cc21.O=S1(=O)c2ccccc2-c2ccc(-c3c[c-]c(-n4cccn4)cc3)cc21.[CH3-].[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1ncco1.[c-]1ccccc1-n1cccn1
• InChI: InChI=1S/C27H26N3.C27H18N2OP.C21H13N2O2S.C10H9N2.C9H7N2.C9H6NO.CH3.3Ir/c1-18-16-19(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;30-31(23-7-2-1-3-8-23)26-10-5-4-9-24(26)25-16-13-21(19-27(25)31)20-11-14-22(15-12-20)29-18-6-17-28-29;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;1-12-8-7-11-10(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;;;;/h6-13,15-17H,1-5H3;1-14,16-19H;1-9,11-14H;2-5,7-8H,1H3;1-5,7-8H;1-4,6-7H;1H3;;;/q7*-1;;;+3
• InChIKey: ZJDGRYRPJRCBFU-UHFFFAOYSA-N
• XLogP: 22.08
• TPSA: 171.27 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2203.57
LogP ≤ 5	22.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

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;carbanide;bis(iridium);iridium(3+);1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;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;carbanide;bis(iridium);iridium(3+);1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide (CID 159324851) is 9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;carbanide;bis(iridium);iridium(3+);1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;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;carbanide;bis(iridium);iridium(3+);1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;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;carbanide;bis(iridium);iridium(3+);1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide is Cc1cc(C)n(-c2[c-]cc(-c3ccc4c5ccccc5n(C(C)(C)C)c4c3)cc2)n1.Cn1ccnc1-c1[c-]cccc1.O=P1(c2ccccc2)c2ccccc2-c2ccc(-c3c[c-]c(-n4cccn4)cc3)cc21.O=S1(=O)c2ccccc2-c2ccc(-c3c[c-]c(-n4cccn4)cc3)cc21.[CH3-].[Ir+3].[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;carbanide;bis(iridium);iridium(3+);1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide?

The InChIKey is ZJDGRYRPJRCBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N3.C27H18N2OP.C21H13N2O2S.C10H9N2.C9H7N2.C9H6NO.CH3.3Ir/c1-18-16-19(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;30-31(23-7-2-1-3-8-23)26-10-5-4-9-24(26)25-16-13-21(19-27(25)31)20-11-14-22(15-12-20)29-18-6-17-28-29;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;1-12-8-7-11-10(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;;;;/h6-13,15-17H,1-5H3;1-14,16-19H;1-9,11-14H;2-5,7-8H,1H3;1-5,7-8H;1-4,6-7H;1H3;;;/q7*-1;;;+3.

What are the key properties of 9-tert-butyl-2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]carbazole;carbanide;bis(iridium);iridium(3+);1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;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;carbanide;bis(iridium);iridium(3+);1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide has a molecular weight of 2203.57 g/mol, XLogP of 22.08, 10 rotatable bonds, 0 hydrogen bond donors, and 16 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;carbanide;bis(iridium);iridium(3+);1-methyl-2-phenylimidazole;2-phenyl-1,3-oxazole;1-phenylpyrazole;5-phenyl-3-(4-pyrazol-1-ylbenzene-5-id-1-yl)benzo[b]phosphindole 5-oxide;3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 159324851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).