3-benzyl-5-phenyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;5,6-dimethyl-10H-imidazo[2,1-a]isoquinolin-10-ide;iridium

C46H43IrN5-2 — CID 155613273

About 3-benzyl-5-phenyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;5,6-dimethyl-10H-imidazo[2,1-a]isoquinolin-10-ide;iridium

3-benzyl-5-phenyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;5,6-dimethyl-10H-imidazo[2,1-a]isoquinolin-10-ide;iridium (PubChem CID 155613273) has the molecular formula C46H43IrN5-2 and a molecular weight of 858.10 g/mol. Its IUPAC name is 3-benzyl-5-phenyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;5,6-dimethyl-10H-imidazo[2,1-a]isoquinolin-10-ide;iridium.

Molecular Properties

• Compound Name: 3-benzyl-5-phenyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;5,6-dimethyl-10H-imidazo[2,1-a]isoquinolin-10-ide;iridium
• PubChem CID: 155613273
• Molecular Formula: C46H43IrN5-2
• Molecular Weight: 858.10 g/mol
• Exact Mass: 858.32
• IUPAC Name: 3-benzyl-5-phenyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;5,6-dimethyl-10H-imidazo[2,1-a]isoquinolin-10-ide;iridium
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(Cc2ccccc2)nnc1-c1[c-]cccc1.Cc1c(C)n2ccnc2c2[c-]cccc12.[Ir]
• InChI: InChI=1S/C33H32N3.C13H11N2.Ir/c1-23(2)29-21-28(26-16-10-6-11-17-26)22-30(24(3)4)32(29)36-31(20-25-14-8-5-9-15-25)34-35-33(36)27-18-12-7-13-19-27;1-9-10(2)15-8-7-14-13(15)12-6-4-3-5-11(9)12;/h5-18,21-24H,20H2,1-4H3;3-5,7-8H,1-2H3;/q2*-1
• InChIKey: NKJBLBNKXGWMKZ-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 48.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.10
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-phenyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;5,6-dimethyl-10H-imidazo[2,1-a]isoquinolin-10-ide;iridium?

The IUPAC name of 3-benzyl-5-phenyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;5,6-dimethyl-10H-imidazo[2,1-a]isoquinolin-10-ide;iridium (CID 155613273) is 3-benzyl-5-phenyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;5,6-dimethyl-10H-imidazo[2,1-a]isoquinolin-10-ide;iridium.

What is the SMILES notation for 3-benzyl-5-phenyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;5,6-dimethyl-10H-imidazo[2,1-a]isoquinolin-10-ide;iridium?

The canonical SMILES for 3-benzyl-5-phenyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;5,6-dimethyl-10H-imidazo[2,1-a]isoquinolin-10-ide;iridium is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(Cc2ccccc2)nnc1-c1[c-]cccc1.Cc1c(C)n2ccnc2c2[c-]cccc12.[Ir].

What is the InChIKey of 3-benzyl-5-phenyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;5,6-dimethyl-10H-imidazo[2,1-a]isoquinolin-10-ide;iridium?

The InChIKey is NKJBLBNKXGWMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N3.C13H11N2.Ir/c1-23(2)29-21-28(26-16-10-6-11-17-26)22-30(24(3)4)32(29)36-31(20-25-14-8-5-9-15-25)34-35-33(36)27-18-12-7-13-19-27;1-9-10(2)15-8-7-14-13(15)12-6-4-3-5-11(9)12;/h5-18,21-24H,20H2,1-4H3;3-5,7-8H,1-2H3;/q2*-1;.

What are the key properties of 3-benzyl-5-phenyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;5,6-dimethyl-10H-imidazo[2,1-a]isoquinolin-10-ide;iridium?

3-benzyl-5-phenyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;5,6-dimethyl-10H-imidazo[2,1-a]isoquinolin-10-ide;iridium has a molecular weight of 858.10 g/mol, XLogP of 11.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-phenyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;5,6-dimethyl-10H-imidazo[2,1-a]isoquinolin-10-ide;iridium is sourced from PubChem (CID 155613273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).