5-[3-[3,5-bis[4-(3-phenylpentan-3-yl)phenyl]phenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-3-methyl-1,2,4-triazole;iridium

C57H56IrN3- — CID 164927747

About 5-[3-[3,5-bis[4-(3-phenylpentan-3-yl)phenyl]phenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-3-methyl-1,2,4-triazole;iridium

5-[3-[3,5-bis[4-(3-phenylpentan-3-yl)phenyl]phenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-3-methyl-1,2,4-triazole;iridium (PubChem CID 164927747) has the molecular formula C57H56IrN3- and a molecular weight of 975.31 g/mol. Its IUPAC name is 5-[3-[3,5-bis[4-(3-phenylpentan-3-yl)phenyl]phenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-3-methyl-1,2,4-triazole;iridium.

Molecular Properties

• Compound Name: 5-[3-[3,5-bis[4-(3-phenylpentan-3-yl)phenyl]phenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-3-methyl-1,2,4-triazole;iridium
• PubChem CID: 164927747
• Molecular Formula: C57H56IrN3-
• Molecular Weight: 975.31 g/mol
• Exact Mass: 975.41
• IUPAC Name: 5-[3-[3,5-bis[4-(3-phenylpentan-3-yl)phenyl]phenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-3-methyl-1,2,4-triazole;iridium
• SMILES: CCC(CC)(c1ccccc1)c1ccc(-c2cc(-c3ccc(C(CC)(CC)c4ccccc4)cc3)cc(-c3cc[c-]c(-c4nc(C)nn4-c4c(C)cccc4C)c3)c2)cc1.[Ir]
• InChI: InChI=1S/C57H56N3.Ir/c1-8-56(9-2,50-24-14-12-15-25-50)52-32-28-43(29-33-52)47-37-48(44-30-34-53(35-31-44)57(10-3,11-4)51-26-16-13-17-27-51)39-49(38-47)45-22-19-23-46(36-45)55-58-42(7)59-60(55)54-40(5)20-18-21-41(54)6;/h12-22,24-39H,8-11H2,1-7H3;/q-1
• InChIKey: AVQRQBNQHFGUSV-UHFFFAOYSA-N
• XLogP: 14.87
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.31
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3,5-bis[4-(3-phenylpentan-3-yl)phenyl]phenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-3-methyl-1,2,4-triazole;iridium?

The IUPAC name of 5-[3-[3,5-bis[4-(3-phenylpentan-3-yl)phenyl]phenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-3-methyl-1,2,4-triazole;iridium (CID 164927747) is 5-[3-[3,5-bis[4-(3-phenylpentan-3-yl)phenyl]phenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-3-methyl-1,2,4-triazole;iridium.

What is the SMILES notation for 5-[3-[3,5-bis[4-(3-phenylpentan-3-yl)phenyl]phenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-3-methyl-1,2,4-triazole;iridium?

The canonical SMILES for 5-[3-[3,5-bis[4-(3-phenylpentan-3-yl)phenyl]phenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-3-methyl-1,2,4-triazole;iridium is CCC(CC)(c1ccccc1)c1ccc(-c2cc(-c3ccc(C(CC)(CC)c4ccccc4)cc3)cc(-c3cc[c-]c(-c4nc(C)nn4-c4c(C)cccc4C)c3)c2)cc1.[Ir].

What is the InChIKey of 5-[3-[3,5-bis[4-(3-phenylpentan-3-yl)phenyl]phenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-3-methyl-1,2,4-triazole;iridium?

The InChIKey is AVQRQBNQHFGUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H56N3.Ir/c1-8-56(9-2,50-24-14-12-15-25-50)52-32-28-43(29-33-52)47-37-48(44-30-34-53(35-31-44)57(10-3,11-4)51-26-16-13-17-27-51)39-49(38-47)45-22-19-23-46(36-45)55-58-42(7)59-60(55)54-40(5)20-18-21-41(54)6;/h12-22,24-39H,8-11H2,1-7H3;/q-1;.

What are the key properties of 5-[3-[3,5-bis[4-(3-phenylpentan-3-yl)phenyl]phenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-3-methyl-1,2,4-triazole;iridium?

5-[3-[3,5-bis[4-(3-phenylpentan-3-yl)phenyl]phenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-3-methyl-1,2,4-triazole;iridium has a molecular weight of 975.31 g/mol, XLogP of 14.87, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3,5-bis[4-(3-phenylpentan-3-yl)phenyl]phenyl]benzene-6-id-1-yl]-1-(2,6-dimethylphenyl)-3-methyl-1,2,4-triazole;iridium is sourced from PubChem (CID 164927747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).