iridium(3+);1-phenylpyrazole;1-(2,4,6-trimethylphenyl)-2-[4-[[3-[[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]oxymethyl]phenyl]methoxy]benzene-6-id-1-yl]imidazole

C53H47IrN6O2 — CID 158228680

About iridium(3+);1-phenylpyrazole;1-(2,4,6-trimethylphenyl)-2-[4-[[3-[[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]oxymethyl]phenyl]methoxy]benzene-6-id-1-yl]imidazole

iridium(3+);1-phenylpyrazole;1-(2,4,6-trimethylphenyl)-2-[4-[[3-[[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]oxymethyl]phenyl]methoxy]benzene-6-id-1-yl]imidazole (PubChem CID 158228680) has the molecular formula C53H47IrN6O2 and a molecular weight of 992.22 g/mol. Its IUPAC name is iridium(3+);1-phenylpyrazole;1-(2,4,6-trimethylphenyl)-2-[4-[[3-[[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]oxymethyl]phenyl]methoxy]benzene-6-id-1-yl]imidazole.

Molecular Properties

• Compound Name: iridium(3+);1-phenylpyrazole;1-(2,4,6-trimethylphenyl)-2-[4-[[3-[[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]oxymethyl]phenyl]methoxy]benzene-6-id-1-yl]imidazole
• PubChem CID: 158228680
• Molecular Formula: C53H47IrN6O2
• Molecular Weight: 992.22 g/mol
• Exact Mass: 992.34
• IUPAC Name: iridium(3+);1-phenylpyrazole;1-(2,4,6-trimethylphenyl)-2-[4-[[3-[[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]oxymethyl]phenyl]methoxy]benzene-6-id-1-yl]imidazole
• SMILES: Cc1cc(C)c(-n2ccnc2-c2[c-]cc(OCc3cccc(COc4c[c-]c(-c5nccn5-c5c(C)cc(C)cc5C)cc4)c3)cc2)c(C)c1.[Ir+3].[c-]1ccccc1-n1cccn1
• InChI: InChI=1S/C44H40N4O2.C9H7N2.Ir/c1-29-22-31(3)41(32(4)23-29)47-20-18-45-43(47)37-10-14-39(15-11-37)49-27-35-8-7-9-36(26-35)28-50-40-16-12-38(13-17-40)44-46-19-21-48(44)42-33(5)24-30(2)25-34(42)6;1-2-5-9(6-3-1)11-8-4-7-10-11;/h7-10,12,14-26H,27-28H2,1-6H3;1-5,7-8H;/q-2;-1;+3
• InChIKey: CIVILRXNAKWRED-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 71.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.22
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);1-phenylpyrazole;1-(2,4,6-trimethylphenyl)-2-[4-[[3-[[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]oxymethyl]phenyl]methoxy]benzene-6-id-1-yl]imidazole?

The IUPAC name of iridium(3+);1-phenylpyrazole;1-(2,4,6-trimethylphenyl)-2-[4-[[3-[[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]oxymethyl]phenyl]methoxy]benzene-6-id-1-yl]imidazole (CID 158228680) is iridium(3+);1-phenylpyrazole;1-(2,4,6-trimethylphenyl)-2-[4-[[3-[[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]oxymethyl]phenyl]methoxy]benzene-6-id-1-yl]imidazole.

What is the SMILES notation for iridium(3+);1-phenylpyrazole;1-(2,4,6-trimethylphenyl)-2-[4-[[3-[[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]oxymethyl]phenyl]methoxy]benzene-6-id-1-yl]imidazole?

The canonical SMILES for iridium(3+);1-phenylpyrazole;1-(2,4,6-trimethylphenyl)-2-[4-[[3-[[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]oxymethyl]phenyl]methoxy]benzene-6-id-1-yl]imidazole is Cc1cc(C)c(-n2ccnc2-c2[c-]cc(OCc3cccc(COc4c[c-]c(-c5nccn5-c5c(C)cc(C)cc5C)cc4)c3)cc2)c(C)c1.[Ir+3].[c-]1ccccc1-n1cccn1.

What is the InChIKey of iridium(3+);1-phenylpyrazole;1-(2,4,6-trimethylphenyl)-2-[4-[[3-[[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]oxymethyl]phenyl]methoxy]benzene-6-id-1-yl]imidazole?

The InChIKey is CIVILRXNAKWRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N4O2.C9H7N2.Ir/c1-29-22-31(3)41(32(4)23-29)47-20-18-45-43(47)37-10-14-39(15-11-37)49-27-35-8-7-9-36(26-35)28-50-40-16-12-38(13-17-40)44-46-19-21-48(44)42-33(5)24-30(2)25-34(42)6;1-2-5-9(6-3-1)11-8-4-7-10-11;/h7-10,12,14-26H,27-28H2,1-6H3;1-5,7-8H;/q-2;-1;+3.

What are the key properties of iridium(3+);1-phenylpyrazole;1-(2,4,6-trimethylphenyl)-2-[4-[[3-[[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]oxymethyl]phenyl]methoxy]benzene-6-id-1-yl]imidazole?

iridium(3+);1-phenylpyrazole;1-(2,4,6-trimethylphenyl)-2-[4-[[3-[[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]oxymethyl]phenyl]methoxy]benzene-6-id-1-yl]imidazole has a molecular weight of 992.22 g/mol, XLogP of 11.67, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);1-phenylpyrazole;1-(2,4,6-trimethylphenyl)-2-[4-[[3-[[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]oxymethyl]phenyl]methoxy]benzene-6-id-1-yl]imidazole is sourced from PubChem (CID 158228680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).