1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]pyrazole;bis(3,5-dimethyl-1-[4-(4-phenylphenyl)benzene-6-id-1-yl]pyrazole);3,5-dimethyl-1-phenylpyrazole;tris(iridium);bis(1-phenylpyrazole)

C98H82Ir3N12-6 — CID 157202231

About 1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]pyrazole;bis(3,5-dimethyl-1-[4-(4-phenylphenyl)benzene-6-id-1-yl]pyrazole);3,5-dimethyl-1-phenylpyrazole;tris(iridium);bis(1-phenylpyrazole)

1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]pyrazole;bis(3,5-dimethyl-1-[4-(4-phenylphenyl)benzene-6-id-1-yl]pyrazole);3,5-dimethyl-1-phenylpyrazole;tris(iridium);bis(1-phenylpyrazole) (PubChem CID 157202231) has the molecular formula C98H82Ir3N12-6 and a molecular weight of 2004.47 g/mol. Its IUPAC name is 1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]pyrazole;bis(3,5-dimethyl-1-[4-(4-phenylphenyl)benzene-6-id-1-yl]pyrazole);3,5-dimethyl-1-phenylpyrazole;tris(iridium);bis(1-phenylpyrazole).

Molecular Properties

• Compound Name: 1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]pyrazole;bis(3,5-dimethyl-1-[4-(4-phenylphenyl)benzene-6-id-1-yl]pyrazole);3,5-dimethyl-1-phenylpyrazole;tris(iridium);bis(1-phenylpyrazole)
• PubChem CID: 157202231
• Molecular Formula: C98H82Ir3N12-6
• Molecular Weight: 2004.47 g/mol
• Exact Mass: 2005.57
• IUPAC Name: 1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]pyrazole;bis(3,5-dimethyl-1-[4-(4-phenylphenyl)benzene-6-id-1-yl]pyrazole);3,5-dimethyl-1-phenylpyrazole;tris(iridium);bis(1-phenylpyrazole)
• SMILES: Cc1cc(-c2ccccc2)cc(C)c1-c1c[c-]c(-n2cccn2)cc1.Cc1cc(C)n(-c2[c-]cc(-c3ccc(-c4ccccc4)cc3)cc2)n1.Cc1cc(C)n(-c2[c-]cc(-c3ccc(-c4ccccc4)cc3)cc2)n1.Cc1cc(C)n(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1
• InChI: InChI=1S/3C23H19N2.C11H11N2.2C9H7N2.3Ir/c1-17-15-21(19-7-4-3-5-8-19)16-18(2)23(17)20-9-11-22(12-10-20)25-14-6-13-24-25;2*1-17-16-18(2)25(24-17)23-14-12-22(13-15-23)21-10-8-20(9-11-21)19-6-4-3-5-7-19;1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;2*1-2-5-9(6-3-1)11-8-4-7-10-11;;;/h3-11,13-16H,1-2H3;2*3-14,16H,1-2H3;3-6,8H,1-2H3;2*1-5,7-8H;;;/q6*-1
• InChIKey: YDIYCTIVUVXVKE-UHFFFAOYSA-N
• XLogP: 22.50
• TPSA: 106.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2004.47
LogP ≤ 5	22.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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]pyrazole;bis(3,5-dimethyl-1-[4-(4-phenylphenyl)benzene-6-id-1-yl]pyrazole);3,5-dimethyl-1-phenylpyrazole;tris(iridium);bis(1-phenylpyrazole)?

The IUPAC name of 1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]pyrazole;bis(3,5-dimethyl-1-[4-(4-phenylphenyl)benzene-6-id-1-yl]pyrazole);3,5-dimethyl-1-phenylpyrazole;tris(iridium);bis(1-phenylpyrazole) (CID 157202231) is 1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]pyrazole;bis(3,5-dimethyl-1-[4-(4-phenylphenyl)benzene-6-id-1-yl]pyrazole);3,5-dimethyl-1-phenylpyrazole;tris(iridium);bis(1-phenylpyrazole).

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

The canonical SMILES for 1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]pyrazole;bis(3,5-dimethyl-1-[4-(4-phenylphenyl)benzene-6-id-1-yl]pyrazole);3,5-dimethyl-1-phenylpyrazole;tris(iridium);bis(1-phenylpyrazole) is Cc1cc(-c2ccccc2)cc(C)c1-c1c[c-]c(-n2cccn2)cc1.Cc1cc(C)n(-c2[c-]cc(-c3ccc(-c4ccccc4)cc3)cc2)n1.Cc1cc(C)n(-c2[c-]cc(-c3ccc(-c4ccccc4)cc3)cc2)n1.Cc1cc(C)n(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[c-]1ccccc1-n1cccn1.[c-]1ccccc1-n1cccn1.

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

The InChIKey is YDIYCTIVUVXVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H19N2.C11H11N2.2C9H7N2.3Ir/c1-17-15-21(19-7-4-3-5-8-19)16-18(2)23(17)20-9-11-22(12-10-20)25-14-6-13-24-25;2*1-17-16-18(2)25(24-17)23-14-12-22(13-15-23)21-10-8-20(9-11-21)19-6-4-3-5-7-19;1-9-8-10(2)13(12-9)11-6-4-3-5-7-11;2*1-2-5-9(6-3-1)11-8-4-7-10-11;;;/h3-11,13-16H,1-2H3;2*3-14,16H,1-2H3;3-6,8H,1-2H3;2*1-5,7-8H;;;/q6*-1;;;.

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

1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]pyrazole;bis(3,5-dimethyl-1-[4-(4-phenylphenyl)benzene-6-id-1-yl]pyrazole);3,5-dimethyl-1-phenylpyrazole;tris(iridium);bis(1-phenylpyrazole) has a molecular weight of 2004.47 g/mol, XLogP of 22.50, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,6-dimethyl-4-phenylphenyl)benzene-6-id-1-yl]pyrazole;bis(3,5-dimethyl-1-[4-(4-phenylphenyl)benzene-6-id-1-yl]pyrazole);3,5-dimethyl-1-phenylpyrazole;tris(iridium);bis(1-phenylpyrazole) is sourced from PubChem (CID 157202231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).