(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-12-methyl-17-thia-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;iridium

C39H49IrN2O2S2- — CID 164777297

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-12-methyl-17-thia-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-12-methyl-17-thia-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;iridium (PubChem CID 164777297) has the molecular formula C39H49IrN2O2S2- and a molecular weight of 834.18 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-12-methyl-17-thia-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-12-methyl-17-thia-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;iridium
• PubChem CID: 164777297
• Molecular Formula: C39H49IrN2O2S2-
• Molecular Weight: 834.18 g/mol
• Exact Mass: 834.29
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-12-methyl-17-thia-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nnc(C)c3c2sc2c4ccc(CC(C)(C)C)cc4ccc23)sc1C.[Ir]
• InChI: InChI=1S/C26H25N2S2.C13H24O2.Ir/c1-14-11-21(29-16(14)3)23-25-22(15(2)27-28-23)20-10-8-18-12-17(13-26(4,5)6)7-9-19(18)24(20)30-25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-10,12H,13H2,1-6H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: OOYBZQKAILHNIA-DZTQYQPZSA-N
• XLogP: 11.91
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.18
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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;5-(2,2-dimethylpropyl)-15-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-12-methyl-17-thia-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-12-methyl-17-thia-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;iridium (CID 164777297) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-12-methyl-17-thia-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-12-methyl-17-thia-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-12-methyl-17-thia-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1[c-]c(-c2nnc(C)c3c2sc2c4ccc(CC(C)(C)C)cc4ccc23)sc1C.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-12-methyl-17-thia-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;iridium?

The InChIKey is OOYBZQKAILHNIA-DZTQYQPZSA-N. The full InChI is InChI=1S/C26H25N2S2.C13H24O2.Ir/c1-14-11-21(29-16(14)3)23-25-22(15(2)27-28-23)20-10-8-18-12-17(13-26(4,5)6)7-9-19(18)24(20)30-25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h7-10,12H,13H2,1-6H3;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;5-(2,2-dimethylpropyl)-15-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-12-methyl-17-thia-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-12-methyl-17-thia-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;iridium has a molecular weight of 834.18 g/mol, XLogP of 11.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(2,2-dimethylpropyl)-15-(4,5-dimethyl-3H-thiophen-3-id-2-yl)-12-methyl-17-thia-13,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene;iridium is sourced from PubChem (CID 164777297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).