1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);2-phenyl-1,3-oxazole;bis(2-phenyl-1,3-thiazole);3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide

C101H78Ir3N9O3S3-4 — CID 158264727

About 1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);2-phenyl-1,3-oxazole;bis(2-phenyl-1,3-thiazole);3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide

1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);2-phenyl-1,3-oxazole;bis(2-phenyl-1,3-thiazole);3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide (PubChem CID 158264727) has the molecular formula C101H78Ir3N9O3S3-4 and a molecular weight of 2138.65 g/mol. Its IUPAC name is 1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);2-phenyl-1,3-oxazole;bis(2-phenyl-1,3-thiazole);3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide.

Molecular Properties

• Compound Name: 1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);2-phenyl-1,3-oxazole;bis(2-phenyl-1,3-thiazole);3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide
• PubChem CID: 158264727
• Molecular Formula: C101H78Ir3N9O3S3-4
• Molecular Weight: 2138.65 g/mol
• Exact Mass: 2139.43
• IUPAC Name: 1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);2-phenyl-1,3-oxazole;bis(2-phenyl-1,3-thiazole);3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide
• SMILES: Cc1cc(-c2ccccc2)cc(C)c1-c1c[c-]c(N2[CH-]N(C)c3ccccc32)cc1.Cc1cc(C)n(-c2[c-]cc(-c3c(C)cc(-c4ccccc4)cc3C)cc2)n1.O=S1(=O)c2ccccc2-c2ccc(-c3c[c-]c(-n4cccn4)cc3)cc21.[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1ncco1.[c-]1ccccc1-c1nccs1.[c-]1ccccc1-c1nccs1
• InChI: InChI=1S/C28H24N2.C25H23N2.C21H13N2O2S.C9H6NO.2C9H6NS.3Ir/c1-20-17-24(22-9-5-4-6-10-22)18-21(2)28(20)23-13-15-25(16-14-23)30-19-29(3)26-11-7-8-12-27(26)30;1-17-14-23(21-8-6-5-7-9-21)15-18(2)25(17)22-10-12-24(13-11-22)27-20(4)16-19(3)26-27;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;3*1-2-4-8(5-3-1)9-10-6-7-11-9;;;/h4-15,17-19H,1-3H3;5-12,14-16H,1-4H3;1-9,11-14H;3*1-4,6-7H;;;/q-2;5*-1;;;+3
• InChIKey: LCAHQHBMCUWSNQ-UHFFFAOYSA-N
• XLogP: 24.89
• TPSA: 128.07 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2138.65
LogP ≤ 5	24.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);2-phenyl-1,3-oxazole;bis(2-phenyl-1,3-thiazole);3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide?

The IUPAC name of 1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);2-phenyl-1,3-oxazole;bis(2-phenyl-1,3-thiazole);3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide (CID 158264727) is 1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);2-phenyl-1,3-oxazole;bis(2-phenyl-1,3-thiazole);3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide.

What is the SMILES notation for 1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);2-phenyl-1,3-oxazole;bis(2-phenyl-1,3-thiazole);3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide?

The canonical SMILES for 1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);2-phenyl-1,3-oxazole;bis(2-phenyl-1,3-thiazole);3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide is Cc1cc(-c2ccccc2)cc(C)c1-c1c[c-]c(N2[CH-]N(C)c3ccccc32)cc1.Cc1cc(C)n(-c2[c-]cc(-c3c(C)cc(-c4ccccc4)cc3C)cc2)n1.O=S1(=O)c2ccccc2-c2ccc(-c3c[c-]c(-n4cccn4)cc3)cc21.[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1ncco1.[c-]1ccccc1-c1nccs1.[c-]1ccccc1-c1nccs1.

What is the InChIKey of 1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);2-phenyl-1,3-oxazole;bis(2-phenyl-1,3-thiazole);3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide?

The InChIKey is LCAHQHBMCUWSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2.C25H23N2.C21H13N2O2S.C9H6NO.2C9H6NS.3Ir/c1-20-17-24(22-9-5-4-6-10-22)18-21(2)28(20)23-13-15-25(16-14-23)30-19-29(3)26-11-7-8-12-27(26)30;1-17-14-23(21-8-6-5-7-9-21)15-18(2)25(17)22-10-12-24(13-11-22)27-20(4)16-19(3)26-27;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;3*1-2-4-8(5-3-1)9-10-6-7-11-9;;;/h4-15,17-19H,1-3H3;5-12,14-16H,1-4H3;1-9,11-14H;3*1-4,6-7H;;;/q-2;5*-1;;;+3.

What are the key properties of 1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);2-phenyl-1,3-oxazole;bis(2-phenyl-1,3-thiazole);3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide?

1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);2-phenyl-1,3-oxazole;bis(2-phenyl-1,3-thiazole);3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide has a molecular weight of 2138.65 g/mol, XLogP of 24.89, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3,5-dimethylpyrazole;1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]-3-methyl-2H-benzimidazol-2-ide;bis(iridium);iridium(3+);2-phenyl-1,3-oxazole;bis(2-phenyl-1,3-thiazole);3-(4-pyrazol-1-ylbenzene-5-id-1-yl)dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 158264727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).