15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol

C54H62IrN3O2S — CID 164783123

About 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol

15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol (PubChem CID 164783123) has the molecular formula C54H62IrN3O2S and a molecular weight of 1009.39 g/mol. Its IUPAC name is 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol.

Molecular Properties

• Compound Name: 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol
• PubChem CID: 164783123
• Molecular Formula: C54H62IrN3O2S
• Molecular Weight: 1009.39 g/mol
• Exact Mass: 1009.42
• IUPAC Name: 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol
• SMILES: CC(C)(C)Cc1ccc2c(ccc3c4ccnc(-c5[c-]c6ccccc6c(C(C)(C)C)c5)c4sc23)c1.CC(O)CC(C)O.[Ir+3].[c-]1ccccc1N1C=CN(C2CCCCC2)[CH-]1
• InChI: InChI=1S/C34H32NS.C15H18N2.C5H12O2.Ir/c1-33(2,3)20-21-11-13-26-23(17-21)12-14-27-28-15-16-35-30(32(28)36-31(26)27)24-18-22-9-7-8-10-25(22)29(19-24)34(4,5)6;1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;1-4(6)3-5(2)7;/h7-17,19H,20H2,1-6H3;1,3-4,7,11-13,15H,2,5-6,9-10H2;4-7H,3H2,1-2H3;/q-1;-2;;+3
• InChIKey: BYODIWHQIBYINZ-UHFFFAOYSA-N
• XLogP: 13.78
• TPSA: 59.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.39
LogP ≤ 5	13.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol?

The IUPAC name of 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol (CID 164783123) is 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol.

What is the SMILES notation for 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol?

The canonical SMILES for 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol is CC(C)(C)Cc1ccc2c(ccc3c4ccnc(-c5[c-]c6ccccc6c(C(C)(C)C)c5)c4sc23)c1.CC(O)CC(C)O.[Ir+3].[c-]1ccccc1N1C=CN(C2CCCCC2)[CH-]1.

What is the InChIKey of 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol?

The InChIKey is BYODIWHQIBYINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32NS.C15H18N2.C5H12O2.Ir/c1-33(2,3)20-21-11-13-26-23(17-21)12-14-27-28-15-16-35-30(32(28)36-31(26)27)24-18-22-9-7-8-10-25(22)29(19-24)34(4,5)6;1-3-7-14(8-4-1)16-11-12-17(13-16)15-9-5-2-6-10-15;1-4(6)3-5(2)7;/h7-17,19H,20H2,1-6H3;1,3-4,7,11-13,15H,2,5-6,9-10H2;4-7H,3H2,1-2H3;/q-1;-2;;+3.

What are the key properties of 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol?

15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol has a molecular weight of 1009.39 g/mol, XLogP of 13.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;1-cyclohexyl-3-phenyl-2H-imidazol-2-ide;iridium(3+);pentane-2,4-diol is sourced from PubChem (CID 164783123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).