iridium(3+);2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;5-methyl-2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;8-[3-methyl-4-[2-methyl-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-4-[1-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]pentan-3-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C96H89IrN12 — CID 59196746

About iridium(3+);2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;5-methyl-2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;8-[3-methyl-4-[2-methyl-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-4-[1-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]pentan-3-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

iridium(3+);2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;5-methyl-2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;8-[3-methyl-4-[2-methyl-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-4-[1-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]pentan-3-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 59196746) has the molecular formula C96H89IrN12 and a molecular weight of 1603.07 g/mol. Its IUPAC name is iridium(3+);2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;5-methyl-2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;8-[3-methyl-4-[2-methyl-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-4-[1-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]pentan-3-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: iridium(3+);2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;5-methyl-2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;8-[3-methyl-4-[2-methyl-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-4-[1-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]pentan-3-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 59196746
• Molecular Formula: C96H89IrN12
• Molecular Weight: 1603.07 g/mol
• Exact Mass: 1602.70
• IUPAC Name: iridium(3+);2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;5-methyl-2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;8-[3-methyl-4-[2-methyl-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-4-[1-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]pentan-3-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: CCC(CCc1c[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)cc1)c1ccc2c(n1)c1ncccc1n2-c1ccc(-c2ccc(-n3c4cccnc4c4ncccc43)cc2C)c(C)c1.Cc1c[c-]c(-c2ncc(C)n2-c2c(C)cc(C)cc2C)cc1.Cc1c[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)cc1.[Ir+3]
• InChI: InChI=1S/C57H49N8.C20H21N2.C19H19N2.Ir/c1-7-41(17-14-40-15-18-42(19-16-40)57-61-29-30-63(57)56-38(5)31-35(2)32-39(56)6)47-24-25-51-55(62-47)54-50(13-10-28-60-54)65(51)44-21-23-46(37(4)34-44)45-22-20-43(33-36(45)3)64-48-11-8-26-58-52(48)53-49(64)12-9-27-59-53;1-13-6-8-18(9-7-13)20-21-12-17(5)22(20)19-15(3)10-14(2)11-16(19)4;1-13-5-7-17(8-6-13)19-20-9-10-21(19)18-15(3)11-14(2)12-16(18)4;/h8-13,15-16,18,20-34,41H,7,14,17H2,1-6H3;6-8,10-12H,1-5H3;5-7,9-12H,1-4H3;/q3*-1;+3
• InChIKey: ZTOWANZJOZCDBY-UHFFFAOYSA-N
• XLogP: 22.90
• TPSA: 114.88 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1603.07
LogP ≤ 5	22.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;5-methyl-2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;8-[3-methyl-4-[2-methyl-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-4-[1-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]pentan-3-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of iridium(3+);2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;5-methyl-2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;8-[3-methyl-4-[2-methyl-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-4-[1-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]pentan-3-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 59196746) is iridium(3+);2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;5-methyl-2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;8-[3-methyl-4-[2-methyl-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-4-[1-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]pentan-3-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for iridium(3+);2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;5-methyl-2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;8-[3-methyl-4-[2-methyl-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-4-[1-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]pentan-3-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for iridium(3+);2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;5-methyl-2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;8-[3-methyl-4-[2-methyl-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-4-[1-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]pentan-3-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CCC(CCc1c[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)cc1)c1ccc2c(n1)c1ncccc1n2-c1ccc(-c2ccc(-n3c4cccnc4c4ncccc43)cc2C)c(C)c1.Cc1c[c-]c(-c2ncc(C)n2-c2c(C)cc(C)cc2C)cc1.Cc1c[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)cc1.[Ir+3].

What is the InChIKey of iridium(3+);2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;5-methyl-2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;8-[3-methyl-4-[2-methyl-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-4-[1-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]pentan-3-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is ZTOWANZJOZCDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H49N8.C20H21N2.C19H19N2.Ir/c1-7-41(17-14-40-15-18-42(19-16-40)57-61-29-30-63(57)56-38(5)31-35(2)32-39(56)6)47-24-25-51-55(62-47)54-50(13-10-28-60-54)65(51)44-21-23-46(37(4)34-44)45-22-20-43(33-36(45)3)64-48-11-8-26-58-52(48)53-49(64)12-9-27-59-53;1-13-6-8-18(9-7-13)20-21-12-17(5)22(20)19-15(3)10-14(2)11-16(19)4;1-13-5-7-17(8-6-13)19-20-9-10-21(19)18-15(3)11-14(2)12-16(18)4;/h8-13,15-16,18,20-34,41H,7,14,17H2,1-6H3;6-8,10-12H,1-5H3;5-7,9-12H,1-4H3;/q3*-1;+3.

What are the key properties of iridium(3+);2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;5-methyl-2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;8-[3-methyl-4-[2-methyl-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-4-[1-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]pentan-3-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

iridium(3+);2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;5-methyl-2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;8-[3-methyl-4-[2-methyl-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-4-[1-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]pentan-3-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1603.07 g/mol, XLogP of 22.90, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;5-methyl-2-(4-methylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;8-[3-methyl-4-[2-methyl-4-(3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-4-[1-[4-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]benzene-5-id-1-yl]pentan-3-yl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 59196746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).