7-[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-4-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium)

C88H97Ir2N5-2 — CID 158559335

About 7-[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-4-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium)

7-[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-4-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium) (PubChem CID 158559335) has the molecular formula C88H97Ir2N5-2 and a molecular weight of 1609.21 g/mol. Its IUPAC name is 7-[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-4-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium).

Molecular Properties

• Compound Name: 7-[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-4-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium)
• PubChem CID: 158559335
• Molecular Formula: C88H97Ir2N5-2
• Molecular Weight: 1609.21 g/mol
• Exact Mass: 1609.70
• IUPAC Name: 7-[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-4-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium)
• SMILES: CCCCCCc1cc(C)c(-n2c(-c3[c-]cccc3)nnc2-c2c(C)cccc2C)c(C)c1.Cc1cc(C)c(-c2cnc3c4[c-]cccc4c4cc(-c5cc(-c6ccc(C(C)(C)CC(C)(C)C)cc6)cc(-c6ccc(C(C)(C)CC(C)(C)C)cc6)c5)ccc4n23)c(C)c1.[Ir].[Ir]
• InChI: InChI=1S/C58H63N2.C30H34N3.2Ir/c1-37-28-38(2)53(39(3)29-37)52-34-59-54-49-17-15-14-16-48(49)50-33-42(22-27-51(50)60(52)54)45-31-43(40-18-23-46(24-19-40)57(10,11)35-55(4,5)6)30-44(32-45)41-20-25-47(26-21-41)58(12,13)36-56(7,8)9;1-6-7-8-10-16-25-19-23(4)28(24(5)20-25)33-29(26-17-11-9-12-18-26)31-32-30(33)27-21(2)14-13-15-22(27)3;;/h14-16,18-34H,35-36H2,1-13H3;9,11-15,17,19-20H,6-8,10,16H2,1-5H3;;/q2*-1
• InChIKey: DLMYIBYFBJVKLH-UHFFFAOYSA-N
• XLogP: 24.21
• TPSA: 48.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1609.21
LogP ≤ 5	24.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-4-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium)?

The IUPAC name of 7-[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-4-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium) (CID 158559335) is 7-[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-4-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium).

What is the SMILES notation for 7-[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-4-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium)?

The canonical SMILES for 7-[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-4-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium) is CCCCCCc1cc(C)c(-n2c(-c3[c-]cccc3)nnc2-c2c(C)cccc2C)c(C)c1.Cc1cc(C)c(-c2cnc3c4[c-]cccc4c4cc(-c5cc(-c6ccc(C(C)(C)CC(C)(C)C)cc6)cc(-c6ccc(C(C)(C)CC(C)(C)C)cc6)c5)ccc4n23)c(C)c1.[Ir].[Ir].

What is the InChIKey of 7-[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-4-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium)?

The InChIKey is DLMYIBYFBJVKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H63N2.C30H34N3.2Ir/c1-37-28-38(2)53(39(3)29-37)52-34-59-54-49-17-15-14-16-48(49)50-33-42(22-27-51(50)60(52)54)45-31-43(40-18-23-46(24-19-40)57(10,11)35-55(4,5)6)30-44(32-45)41-20-25-47(26-21-41)58(12,13)36-56(7,8)9;1-6-7-8-10-16-25-19-23(4)28(24(5)20-25)33-29(26-17-11-9-12-18-26)31-32-30(33)27-21(2)14-13-15-22(27)3;;/h14-16,18-34H,35-36H2,1-13H3;9,11-15,17,19-20H,6-8,10,16H2,1-5H3;;/q2*-1;;.

What are the key properties of 7-[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-4-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium)?

7-[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-4-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium) has a molecular weight of 1609.21 g/mol, XLogP of 24.21, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3,5-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-4-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium) is sourced from PubChem (CID 158559335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).