3-ethyl-1-(3-isocyanophenyl)-5-phenyl-1,2,4-triazole;hexakis(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;1-[4-(4-isocyano-3,5-dimethylphenyl)-2,6-dimethylphenyl]-2-phenylimidazole;1-(2-isocyano-4,6-dimethylphenyl)-2-phenylimidazole;4-[4-isocyano-2,6-di(propan-2-yl)phenyl]-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole;1-(4-isocyano-2-methylphenyl)-3-methyl-5-phenyl-1,2,4-triazole

C124H108F3Ir6N21-6 — CID 158919157

About 3-ethyl-1-(3-isocyanophenyl)-5-phenyl-1,2,4-triazole;hexakis(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;1-[4-(4-isocyano-3,5-dimethylphenyl)-2,6-dimethylphenyl]-2-phenylimidazole;1-(2-isocyano-4,6-dimethylphenyl)-2-phenylimidazole;4-[4-isocyano-2,6-di(propan-2-yl)phenyl]-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole;1-(4-isocyano-2-methylphenyl)-3-methyl-5-phenyl-1,2,4-triazole

3-ethyl-1-(3-isocyanophenyl)-5-phenyl-1,2,4-triazole;hexakis(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;1-[4-(4-isocyano-3,5-dimethylphenyl)-2,6-dimethylphenyl]-2-phenylimidazole;1-(2-isocyano-4,6-dimethylphenyl)-2-phenylimidazole;4-[4-isocyano-2,6-di(propan-2-yl)phenyl]-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole;1-(4-isocyano-2-methylphenyl)-3-methyl-5-phenyl-1,2,4-triazole (PubChem CID 158919157) has the molecular formula C124H108F3Ir6N21-6 and a molecular weight of 3102.67 g/mol. Its IUPAC name is 3-ethyl-1-(3-isocyanophenyl)-5-phenyl-1,2,4-triazole;hexakis(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;1-[4-(4-isocyano-3,5-dimethylphenyl)-2,6-dimethylphenyl]-2-phenylimidazole;1-(2-isocyano-4,6-dimethylphenyl)-2-phenylimidazole;4-[4-isocyano-2,6-di(propan-2-yl)phenyl]-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole;1-(4-isocyano-2-methylphenyl)-3-methyl-5-phenyl-1,2,4-triazole.

Molecular Properties

• Compound Name: 3-ethyl-1-(3-isocyanophenyl)-5-phenyl-1,2,4-triazole;hexakis(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;1-[4-(4-isocyano-3,5-dimethylphenyl)-2,6-dimethylphenyl]-2-phenylimidazole;1-(2-isocyano-4,6-dimethylphenyl)-2-phenylimidazole;4-[4-isocyano-2,6-di(propan-2-yl)phenyl]-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole;1-(4-isocyano-2-methylphenyl)-3-methyl-5-phenyl-1,2,4-triazole
• PubChem CID: 158919157
• Molecular Formula: C124H108F3Ir6N21-6
• Molecular Weight: 3102.67 g/mol
• Exact Mass: 3105.69
• IUPAC Name: 3-ethyl-1-(3-isocyanophenyl)-5-phenyl-1,2,4-triazole;hexakis(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;1-[4-(4-isocyano-3,5-dimethylphenyl)-2,6-dimethylphenyl]-2-phenylimidazole;1-(2-isocyano-4,6-dimethylphenyl)-2-phenylimidazole;4-[4-isocyano-2,6-di(propan-2-yl)phenyl]-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole;1-(4-isocyano-2-methylphenyl)-3-methyl-5-phenyl-1,2,4-triazole
• SMILES: [C-]#[N+]c1c(C)cc(-c2cc(C)c(-n3ccnc3-c3[c-]cccc3)c(C)c2)cc1C.[C-]#[N+]c1cc(C(C)C)c(-n2c(-c3[c-]cccc3)nnc2C(F)(F)F)c(C(C)C)c1.[C-]#[N+]c1cc(C)cc(C)c1-n1ccnc1-c1[c-]cccc1.[C-]#[N+]c1cc(CC(C)C)c(-n2ccnc2-c2[c-]cccc2)c(CC(C)C)c1.[C-]#[N+]c1ccc(-n2nc(C)nc2-c2[c-]cccc2)c(C)c1.[C-]#[N+]c1cccc(-n2nc(CC)nc2-c2[c-]cccc2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C26H22N3.C24H26N3.C22H20F3N4.C18H14N3.2C17H13N4.6Ir/c1-17-13-22(14-18(2)24(17)27-5)23-15-19(3)25(20(4)16-23)29-12-11-28-26(29)21-9-7-6-8-10-21;1-17(2)13-20-15-22(25-5)16-21(14-18(3)4)23(20)27-12-11-26-24(27)19-9-7-6-8-10-19;1-13(2)17-11-16(26-5)12-18(14(3)4)19(17)29-20(15-9-7-6-8-10-15)27-28-21(29)22(23,24)25;1-13-11-14(2)17(16(12-13)19-3)21-10-9-20-18(21)15-7-5-4-6-8-15;1-12-11-15(18-3)9-10-16(12)21-17(19-13(2)20-21)14-7-5-4-6-8-14;1-3-16-19-17(13-8-5-4-6-9-13)21(20-16)15-11-7-10-14(12-15)18-2;;;;;;/h6-9,11-16H,1-4H3;6-9,11-12,15-18H,13-14H2,1-4H3;6-9,11-14H,1-4H3;4-7,9-12H,1-2H3;4-7,9-11H,1-2H3;4-8,10-12H,3H2,1H3;;;;;;/q6*-1
• InChIKey: MCRJJAYNJXHWDC-UHFFFAOYSA-N
• XLogP: 31.87
• TPSA: 171.75 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3102.67
LogP ≤ 5	31.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-isocyanophenyl)-5-phenyl-1,2,4-triazole;hexakis(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;1-[4-(4-isocyano-3,5-dimethylphenyl)-2,6-dimethylphenyl]-2-phenylimidazole;1-(2-isocyano-4,6-dimethylphenyl)-2-phenylimidazole;4-[4-isocyano-2,6-di(propan-2-yl)phenyl]-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole;1-(4-isocyano-2-methylphenyl)-3-methyl-5-phenyl-1,2,4-triazole?

The IUPAC name of 3-ethyl-1-(3-isocyanophenyl)-5-phenyl-1,2,4-triazole;hexakis(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;1-[4-(4-isocyano-3,5-dimethylphenyl)-2,6-dimethylphenyl]-2-phenylimidazole;1-(2-isocyano-4,6-dimethylphenyl)-2-phenylimidazole;4-[4-isocyano-2,6-di(propan-2-yl)phenyl]-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole;1-(4-isocyano-2-methylphenyl)-3-methyl-5-phenyl-1,2,4-triazole (CID 158919157) is 3-ethyl-1-(3-isocyanophenyl)-5-phenyl-1,2,4-triazole;hexakis(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;1-[4-(4-isocyano-3,5-dimethylphenyl)-2,6-dimethylphenyl]-2-phenylimidazole;1-(2-isocyano-4,6-dimethylphenyl)-2-phenylimidazole;4-[4-isocyano-2,6-di(propan-2-yl)phenyl]-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole;1-(4-isocyano-2-methylphenyl)-3-methyl-5-phenyl-1,2,4-triazole.

What is the SMILES notation for 3-ethyl-1-(3-isocyanophenyl)-5-phenyl-1,2,4-triazole;hexakis(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;1-[4-(4-isocyano-3,5-dimethylphenyl)-2,6-dimethylphenyl]-2-phenylimidazole;1-(2-isocyano-4,6-dimethylphenyl)-2-phenylimidazole;4-[4-isocyano-2,6-di(propan-2-yl)phenyl]-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole;1-(4-isocyano-2-methylphenyl)-3-methyl-5-phenyl-1,2,4-triazole?

The canonical SMILES for 3-ethyl-1-(3-isocyanophenyl)-5-phenyl-1,2,4-triazole;hexakis(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;1-[4-(4-isocyano-3,5-dimethylphenyl)-2,6-dimethylphenyl]-2-phenylimidazole;1-(2-isocyano-4,6-dimethylphenyl)-2-phenylimidazole;4-[4-isocyano-2,6-di(propan-2-yl)phenyl]-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole;1-(4-isocyano-2-methylphenyl)-3-methyl-5-phenyl-1,2,4-triazole is [C-]#[N+]c1c(C)cc(-c2cc(C)c(-n3ccnc3-c3[c-]cccc3)c(C)c2)cc1C.[C-]#[N+]c1cc(C(C)C)c(-n2c(-c3[c-]cccc3)nnc2C(F)(F)F)c(C(C)C)c1.[C-]#[N+]c1cc(C)cc(C)c1-n1ccnc1-c1[c-]cccc1.[C-]#[N+]c1cc(CC(C)C)c(-n2ccnc2-c2[c-]cccc2)c(CC(C)C)c1.[C-]#[N+]c1ccc(-n2nc(C)nc2-c2[c-]cccc2)c(C)c1.[C-]#[N+]c1cccc(-n2nc(CC)nc2-c2[c-]cccc2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 3-ethyl-1-(3-isocyanophenyl)-5-phenyl-1,2,4-triazole;hexakis(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;1-[4-(4-isocyano-3,5-dimethylphenyl)-2,6-dimethylphenyl]-2-phenylimidazole;1-(2-isocyano-4,6-dimethylphenyl)-2-phenylimidazole;4-[4-isocyano-2,6-di(propan-2-yl)phenyl]-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole;1-(4-isocyano-2-methylphenyl)-3-methyl-5-phenyl-1,2,4-triazole?

The InChIKey is MCRJJAYNJXHWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N3.C24H26N3.C22H20F3N4.C18H14N3.2C17H13N4.6Ir/c1-17-13-22(14-18(2)24(17)27-5)23-15-19(3)25(20(4)16-23)29-12-11-28-26(29)21-9-7-6-8-10-21;1-17(2)13-20-15-22(25-5)16-21(14-18(3)4)23(20)27-12-11-26-24(27)19-9-7-6-8-10-19;1-13(2)17-11-16(26-5)12-18(14(3)4)19(17)29-20(15-9-7-6-8-10-15)27-28-21(29)22(23,24)25;1-13-11-14(2)17(16(12-13)19-3)21-10-9-20-18(21)15-7-5-4-6-8-15;1-12-11-15(18-3)9-10-16(12)21-17(19-13(2)20-21)14-7-5-4-6-8-14;1-3-16-19-17(13-8-5-4-6-9-13)21(20-16)15-11-7-10-14(12-15)18-2;;;;;;/h6-9,11-16H,1-4H3;6-9,11-12,15-18H,13-14H2,1-4H3;6-9,11-14H,1-4H3;4-7,9-12H,1-2H3;4-7,9-11H,1-2H3;4-8,10-12H,3H2,1H3;;;;;;/q6*-1;;;;;;.

What are the key properties of 3-ethyl-1-(3-isocyanophenyl)-5-phenyl-1,2,4-triazole;hexakis(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;1-[4-(4-isocyano-3,5-dimethylphenyl)-2,6-dimethylphenyl]-2-phenylimidazole;1-(2-isocyano-4,6-dimethylphenyl)-2-phenylimidazole;4-[4-isocyano-2,6-di(propan-2-yl)phenyl]-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole;1-(4-isocyano-2-methylphenyl)-3-methyl-5-phenyl-1,2,4-triazole?

3-ethyl-1-(3-isocyanophenyl)-5-phenyl-1,2,4-triazole;hexakis(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;1-[4-(4-isocyano-3,5-dimethylphenyl)-2,6-dimethylphenyl]-2-phenylimidazole;1-(2-isocyano-4,6-dimethylphenyl)-2-phenylimidazole;4-[4-isocyano-2,6-di(propan-2-yl)phenyl]-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole;1-(4-isocyano-2-methylphenyl)-3-methyl-5-phenyl-1,2,4-triazole has a molecular weight of 3102.67 g/mol, XLogP of 31.87, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-(3-isocyanophenyl)-5-phenyl-1,2,4-triazole;hexakis(iridium);1-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-2-phenylimidazole;1-[4-(4-isocyano-3,5-dimethylphenyl)-2,6-dimethylphenyl]-2-phenylimidazole;1-(2-isocyano-4,6-dimethylphenyl)-2-phenylimidazole;4-[4-isocyano-2,6-di(propan-2-yl)phenyl]-3-phenyl-5-(trifluoromethyl)-1,2,4-triazole;1-(4-isocyano-2-methylphenyl)-3-methyl-5-phenyl-1,2,4-triazole is sourced from PubChem (CID 158919157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).