(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-12-(trifluoromethylsulfanyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium

C42H49F3IrNO2S2- — CID 164783199

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-12-(trifluoromethylsulfanyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-12-(trifluoromethylsulfanyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium (PubChem CID 164783199) has the molecular formula C42H49F3IrNO2S2- and a molecular weight of 913.20 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-12-(trifluoromethylsulfanyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-12-(trifluoromethylsulfanyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium
• PubChem CID: 164783199
• Molecular Formula: C42H49F3IrNO2S2-
• Molecular Weight: 913.20 g/mol
• Exact Mass: 913.28
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-12-(trifluoromethylsulfanyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2ncc(SC(F)(F)F)c3c2sc2c4ccc(CC(C)(C)C)cc4ccc23)cc(C)c1.[Ir]
• InChI: InChI=1S/C29H25F3NS2.C13H24O2.Ir/c1-16-10-17(2)12-20(11-16)25-27-24(23(15-33-25)35-29(30,31)32)22-9-7-19-13-18(14-28(3,4)5)6-8-21(19)26(22)34-27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13,15H,14H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: KLKCJNMMERFUNW-DZTQYQPZSA-N
• XLogP: 13.75
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.20
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-12-(trifluoromethylsulfanyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-12-(trifluoromethylsulfanyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium (CID 164783199) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-12-(trifluoromethylsulfanyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-12-(trifluoromethylsulfanyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-12-(trifluoromethylsulfanyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2ncc(SC(F)(F)F)c3c2sc2c4ccc(CC(C)(C)C)cc4ccc23)cc(C)c1.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-12-(trifluoromethylsulfanyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium?

The InChIKey is KLKCJNMMERFUNW-DZTQYQPZSA-N. The full InChI is InChI=1S/C29H25F3NS2.C13H24O2.Ir/c1-16-10-17(2)12-20(11-16)25-27-24(23(15-33-25)35-29(30,31)32)22-9-7-19-13-18(14-28(3,4)5)6-8-21(19)26(22)34-27;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13,15H,14H2,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.

What are the key properties of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-12-(trifluoromethylsulfanyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-12-(trifluoromethylsulfanyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium has a molecular weight of 913.20 g/mol, XLogP of 13.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;15-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)-12-(trifluoromethylsulfanyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;iridium is sourced from PubChem (CID 164783199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).