4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol

C56H69Ir2N6O2- — CID 162152962

About 4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol

4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol (PubChem CID 162152962) has the molecular formula C56H69Ir2N6O2- and a molecular weight of 1242.64 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol.

Molecular Properties

• Compound Name: 4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol
• PubChem CID: 162152962
• Molecular Formula: C56H69Ir2N6O2-
• Molecular Weight: 1242.64 g/mol
• Exact Mass: 1243.47
• IUPAC Name: 4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol
• SMILES: C.C.C.CC(C)(C)c1ccc(-n2c(-c3[c-]cccc3)nnc2-c2ccccc2)cc1.CC(C)(C)c1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1.CC(O)CC(C)O.[Ir].[Ir]
• InChI: InChI=1S/C24H23N3.C24H22N3.C5H12O2.3CH4.2Ir/c2*1-24(2,3)20-14-16-21(17-15-20)27-22(18-10-6-4-7-11-18)25-26-23(27)19-12-8-5-9-13-19;1-4(6)3-5(2)7;;;;;/h4-17H,1-3H3;4-12,14-17H,1-3H3;4-7H,3H2,1-2H3;3*1H4;;/q;-1
• InChIKey: NTIFYXMGIXJRRN-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 101.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1242.64
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	2
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 4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol?

The IUPAC name of 4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol (CID 162152962) is 4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol.

What is the SMILES notation for 4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol?

The canonical SMILES for 4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol is C.C.C.CC(C)(C)c1ccc(-n2c(-c3[c-]cccc3)nnc2-c2ccccc2)cc1.CC(C)(C)c1ccc(-n2c(-c3ccccc3)nnc2-c2ccccc2)cc1.CC(O)CC(C)O.[Ir].[Ir].

What is the InChIKey of 4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol?

The InChIKey is NTIFYXMGIXJRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3.C24H22N3.C5H12O2.3CH4.2Ir/c2*1-24(2,3)20-14-16-21(17-15-20)27-22(18-10-6-4-7-11-18)25-26-23(27)19-12-8-5-9-13-19;1-4(6)3-5(2)7;;;;;/h4-17H,1-3H3;4-12,14-17H,1-3H3;4-7H,3H2,1-2H3;3*1H4;;/q;-1;;;;;;.

What are the key properties of 4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol?

4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol has a molecular weight of 1242.64 g/mol, XLogP of 13.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol is sourced from PubChem (CID 162152962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).