1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)pyrazole;1-(4-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyrazole;bis(3,5-dimethyl-1-phenylpyrazole);2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]-9-phenylcarbazole;tris(iridium);1-phenylpyrazole

C102H77Ir3N13OS-6 — CID 160625777

About 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)pyrazole;1-(4-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyrazole;bis(3,5-dimethyl-1-phenylpyrazole);2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]-9-phenylcarbazole;tris(iridium);1-phenylpyrazole

1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)pyrazole;1-(4-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyrazole;bis(3,5-dimethyl-1-phenylpyrazole);2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]-9-phenylcarbazole;tris(iridium);1-phenylpyrazole (PubChem CID 160625777) has the molecular formula C102H77Ir3N13OS-6 and a molecular weight of 2109.55 g/mol. Its IUPAC name is 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)pyrazole;1-(4-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyrazole;bis(3,5-dimethyl-1-phenylpyrazole);2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]-9-phenylcarbazole;tris(iridium);1-phenylpyrazole.

Molecular Properties

• Compound Name: 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)pyrazole;1-(4-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyrazole;bis(3,5-dimethyl-1-phenylpyrazole);2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]-9-phenylcarbazole;tris(iridium);1-phenylpyrazole
• PubChem CID: 160625777
• Molecular Formula: C102H77Ir3N13OS-6
• Molecular Weight: 2109.55 g/mol
• Exact Mass: 2110.50
• IUPAC Name: 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)pyrazole;1-(4-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyrazole;bis(3,5-dimethyl-1-phenylpyrazole);2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]-9-phenylcarbazole;tris(iridium);1-phenylpyrazole
• SMILES: Cc1cc(C)n(-c2[c-]cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2)n1.Cc1cc(C)n(-c2[c-]cccc2)n1.Cc1cc(C)n(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[c-]1cc(-c2ccc3c(c2)oc2ccccc23)ccc1-n1cccn1.[c-]1cc(-c2ccc3c(c2)sc2ccccc23)ccc1-n1cccn1.[c-]1ccccc1-n1cccn1
• InChI: InChI=1S/C29H22N3.C21H13N2O.C21H13N2S.2C11H11N2.C9H7N2.3Ir/c1-20-18-21(2)32(30-20)25-15-12-22(13-16-25)23-14-17-27-26-10-6-7-11-28(26)31(29(27)19-23)24-8-4-3-5-9-24;2*1-2-5-20-18(4-1)19-11-8-16(14-21(19)24-20)15-6-9-17(10-7-15)23-13-3-12-22-23;2*1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;1-2-5-9(6-3-1)11-8-4-7-10-11;;;/h3-15,17-19H,1-2H3;2*1-9,11-14H;2*3-6,8H,1-2H3;1-5,7-8H;;;/q6*-1
• InChIKey: CQPHTTQEJQIOFA-UHFFFAOYSA-N
• XLogP: 24.24
• TPSA: 124.99 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2109.55
LogP ≤ 5	24.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)pyrazole;1-(4-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyrazole;bis(3,5-dimethyl-1-phenylpyrazole);2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]-9-phenylcarbazole;tris(iridium);1-phenylpyrazole?

The IUPAC name of 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)pyrazole;1-(4-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyrazole;bis(3,5-dimethyl-1-phenylpyrazole);2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]-9-phenylcarbazole;tris(iridium);1-phenylpyrazole (CID 160625777) is 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)pyrazole;1-(4-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyrazole;bis(3,5-dimethyl-1-phenylpyrazole);2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]-9-phenylcarbazole;tris(iridium);1-phenylpyrazole.

What is the SMILES notation for 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)pyrazole;1-(4-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyrazole;bis(3,5-dimethyl-1-phenylpyrazole);2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]-9-phenylcarbazole;tris(iridium);1-phenylpyrazole?

The canonical SMILES for 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)pyrazole;1-(4-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyrazole;bis(3,5-dimethyl-1-phenylpyrazole);2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]-9-phenylcarbazole;tris(iridium);1-phenylpyrazole is Cc1cc(C)n(-c2[c-]cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2)n1.Cc1cc(C)n(-c2[c-]cccc2)n1.Cc1cc(C)n(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[c-]1cc(-c2ccc3c(c2)oc2ccccc23)ccc1-n1cccn1.[c-]1cc(-c2ccc3c(c2)sc2ccccc23)ccc1-n1cccn1.[c-]1ccccc1-n1cccn1.

What is the InChIKey of 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)pyrazole;1-(4-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyrazole;bis(3,5-dimethyl-1-phenylpyrazole);2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]-9-phenylcarbazole;tris(iridium);1-phenylpyrazole?

The InChIKey is CQPHTTQEJQIOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N3.C21H13N2O.C21H13N2S.2C11H11N2.C9H7N2.3Ir/c1-20-18-21(2)32(30-20)25-15-12-22(13-16-25)23-14-17-27-26-10-6-7-11-28(26)31(29(27)19-23)24-8-4-3-5-9-24;2*1-2-5-20-18(4-1)19-11-8-16(14-21(19)24-20)15-6-9-17(10-7-15)23-13-3-12-22-23;2*1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;1-2-5-9(6-3-1)11-8-4-7-10-11;;;/h3-15,17-19H,1-2H3;2*1-9,11-14H;2*3-6,8H,1-2H3;1-5,7-8H;;;/q6*-1;;;.

What are the key properties of 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)pyrazole;1-(4-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyrazole;bis(3,5-dimethyl-1-phenylpyrazole);2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]-9-phenylcarbazole;tris(iridium);1-phenylpyrazole?

1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)pyrazole;1-(4-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyrazole;bis(3,5-dimethyl-1-phenylpyrazole);2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]-9-phenylcarbazole;tris(iridium);1-phenylpyrazole has a molecular weight of 2109.55 g/mol, XLogP of 24.24, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-dibenzofuran-3-ylbenzene-6-id-1-yl)pyrazole;1-(4-dibenzothiophen-3-ylbenzene-6-id-1-yl)pyrazole;bis(3,5-dimethyl-1-phenylpyrazole);2-[4-(3,5-dimethylpyrazol-1-yl)benzene-5-id-1-yl]-9-phenylcarbazole;tris(iridium);1-phenylpyrazole is sourced from PubChem (CID 160625777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).