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

C39H41IrN2O2S- — CID 168816554

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

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4,6-dimethyl-15-(3H-naphthalen-3-id-2-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium (PubChem CID 168816554) has the molecular formula C39H41IrN2O2S- and a molecular weight of 794.05 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4,6-dimethyl-15-(3H-naphthalen-3-id-2-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4,6-dimethyl-15-(3H-naphthalen-3-id-2-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium
• PubChem CID: 168816554
• Molecular Formula: C39H41IrN2O2S-
• Molecular Weight: 794.05 g/mol
• Exact Mass: 794.25
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4,6-dimethyl-15-(3H-naphthalen-3-id-2-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2ccc3c4ncnc(-c5[c-]cc6ccccc6c5)c4sc3c2c1.[Ir]
• InChI: InChI=1S/C26H17N2S.C13H24O2.Ir/c1-15-11-16(2)20-9-10-21-24-26(29-25(21)22(20)12-15)23(27-14-28-24)19-8-7-17-5-3-4-6-18(17)13-19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-7,9-14H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: PKESMKQPCRPSOI-DZTQYQPZSA-N
• XLogP: 11.10
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.05
LogP ≤ 5	11.10
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;4,6-dimethyl-15-(3H-naphthalen-3-id-2-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4,6-dimethyl-15-(3H-naphthalen-3-id-2-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium (CID 168816554) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4,6-dimethyl-15-(3H-naphthalen-3-id-2-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium.

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

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4,6-dimethyl-15-(3H-naphthalen-3-id-2-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2ccc3c4ncnc(-c5[c-]cc6ccccc6c5)c4sc3c2c1.[Ir].

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

The InChIKey is PKESMKQPCRPSOI-DZTQYQPZSA-N. The full InChI is InChI=1S/C26H17N2S.C13H24O2.Ir/c1-15-11-16(2)20-9-10-21-24-26(29-25(21)22(20)12-15)23(27-14-28-24)19-8-7-17-5-3-4-6-18(17)13-19;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-7,9-14H,1-2H3;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;4,6-dimethyl-15-(3H-naphthalen-3-id-2-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4,6-dimethyl-15-(3H-naphthalen-3-id-2-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium has a molecular weight of 794.05 g/mol, XLogP of 11.10, 8 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;4,6-dimethyl-15-(3H-naphthalen-3-id-2-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;iridium is sourced from PubChem (CID 168816554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).