5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;1-(2,6-dimethylphenyl)-3-[2-[5-[2-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-2-[3-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]propyl]phenyl]ethyl]-5-phenyl-1,2,4-triazole;bis(iridium(3+))

C127H122Ir2N18 — CID 162020442

About 5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;1-(2,6-dimethylphenyl)-3-[2-[5-[2-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-2-[3-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]propyl]phenyl]ethyl]-5-phenyl-1,2,4-triazole;bis(iridium(3+))

5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;1-(2,6-dimethylphenyl)-3-[2-[5-[2-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-2-[3-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]propyl]phenyl]ethyl]-5-phenyl-1,2,4-triazole;bis(iridium(3+)) (PubChem CID 162020442) has the molecular formula C127H122Ir2N18 and a molecular weight of 2284.93 g/mol. Its IUPAC name is 5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;1-(2,6-dimethylphenyl)-3-[2-[5-[2-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-2-[3-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]propyl]phenyl]ethyl]-5-phenyl-1,2,4-triazole;bis(iridium(3+)).

Molecular Properties

• Compound Name: 5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;1-(2,6-dimethylphenyl)-3-[2-[5-[2-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-2-[3-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]propyl]phenyl]ethyl]-5-phenyl-1,2,4-triazole;bis(iridium(3+))
• PubChem CID: 162020442
• Molecular Formula: C127H122Ir2N18
• Molecular Weight: 2284.93 g/mol
• Exact Mass: 2284.94
• IUPAC Name: 5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;1-(2,6-dimethylphenyl)-3-[2-[5-[2-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-2-[3-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]propyl]phenyl]ethyl]-5-phenyl-1,2,4-triazole;bis(iridium(3+))
• SMILES: Cc1cc(C)c(-n2nc(C)nc2-c2[c-]cc(CCc3cc(CCc4c[c-]c(-c5nc(C)nn5-c5c(C)cc(C)cc5C)cc4)cc(CCc4c[c-]c(-c5nc(C)nn5-c5c(C)cc(C)cc5C)cc4)c3)cc2)c(C)c1.Cc1cccc(C)c1-n1nc(CCCc2ccc(CCc3nc(-c4[c-]cccc4)n(-c4c(C)cccc4C)n3)cc2CCc2nc(-c3[c-]cccc3)n(-c3c(C)cccc3C)n2)nc1-c1[c-]cccc1.[Ir+3].[Ir+3]
• InChI: InChI=1S/C66H66N9.C61H56N9.2Ir/c1-40-31-43(4)61(44(5)32-40)73-64(67-49(10)70-73)58-25-19-52(20-26-58)13-16-55-37-56(17-14-53-21-27-59(28-22-53)65-68-50(11)71-74(65)62-45(6)33-41(2)34-46(62)7)39-57(38-55)18-15-54-23-29-60(30-24-54)66-69-51(12)72-75(66)63-47(8)35-42(3)36-48(63)9;1-41-20-16-21-42(2)56(41)68-59(49-26-10-7-11-27-49)62-53(65-68)33-19-32-48-36-34-47(35-38-54-63-60(50-28-12-8-13-29-50)69(66-54)57-43(3)22-17-23-44(57)4)40-52(48)37-39-55-64-61(51-30-14-9-15-31-51)70(67-55)58-45(5)24-18-25-46(58)6;;/h19-25,27,29,31-39H,13-18H2,1-12H3;7-18,20-26,28,30,34,36,40H,19,32-33,35,37-39H2,1-6H3;;/q2*-3;2*+3
• InChIKey: XVOKKPRNVMIKAJ-UHFFFAOYSA-N
• XLogP: 26.31
• TPSA: 184.26 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2284.93
LogP ≤ 5	26.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;1-(2,6-dimethylphenyl)-3-[2-[5-[2-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-2-[3-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]propyl]phenyl]ethyl]-5-phenyl-1,2,4-triazole;bis(iridium(3+)) (CID 162020442) is 5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;1-(2,6-dimethylphenyl)-3-[2-[5-[2-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-2-[3-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]propyl]phenyl]ethyl]-5-phenyl-1,2,4-triazole;bis(iridium(3+)).

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

The canonical SMILES for 5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;1-(2,6-dimethylphenyl)-3-[2-[5-[2-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-2-[3-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]propyl]phenyl]ethyl]-5-phenyl-1,2,4-triazole;bis(iridium(3+)) is Cc1cc(C)c(-n2nc(C)nc2-c2[c-]cc(CCc3cc(CCc4c[c-]c(-c5nc(C)nn5-c5c(C)cc(C)cc5C)cc4)cc(CCc4c[c-]c(-c5nc(C)nn5-c5c(C)cc(C)cc5C)cc4)c3)cc2)c(C)c1.Cc1cccc(C)c1-n1nc(CCCc2ccc(CCc3nc(-c4[c-]cccc4)n(-c4c(C)cccc4C)n3)cc2CCc2nc(-c3[c-]cccc3)n(-c3c(C)cccc3C)n2)nc1-c1[c-]cccc1.[Ir+3].[Ir+3].

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

The InChIKey is XVOKKPRNVMIKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H66N9.C61H56N9.2Ir/c1-40-31-43(4)61(44(5)32-40)73-64(67-49(10)70-73)58-25-19-52(20-26-58)13-16-55-37-56(17-14-53-21-27-59(28-22-53)65-68-50(11)71-74(65)62-45(6)33-41(2)34-46(62)7)39-57(38-55)18-15-54-23-29-60(30-24-54)66-69-51(12)72-75(66)63-47(8)35-42(3)36-48(63)9;1-41-20-16-21-42(2)56(41)68-59(49-26-10-7-11-27-49)62-53(65-68)33-19-32-48-36-34-47(35-38-54-63-60(50-28-12-8-13-29-50)69(66-54)57-43(3)22-17-23-44(57)4)40-52(48)37-39-55-64-61(51-30-14-9-15-31-51)70(67-55)58-45(5)24-18-25-46(58)6;;/h19-25,27,29,31-39H,13-18H2,1-12H3;7-18,20-26,28,30,34,36,40H,19,32-33,35,37-39H2,1-6H3;;/q2*-3;2*+3.

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

5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;1-(2,6-dimethylphenyl)-3-[2-[5-[2-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-2-[3-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]propyl]phenyl]ethyl]-5-phenyl-1,2,4-triazole;bis(iridium(3+)) has a molecular weight of 2284.93 g/mol, XLogP of 26.31, 31 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[3,5-bis[2-[4-[5-methyl-2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]-3-methyl-1-(2,4,6-trimethylphenyl)-1,2,4-triazole;1-(2,6-dimethylphenyl)-3-[2-[5-[2-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethyl]-2-[3-[1-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]propyl]phenyl]ethyl]-5-phenyl-1,2,4-triazole;bis(iridium(3+)) is sourced from PubChem (CID 162020442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).