(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;iridium

C45H54IrNO2S- — CID 168815319

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;iridium (PubChem CID 168815319) has the molecular formula C45H54IrNO2S- and a molecular weight of 865.22 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;iridium
• PubChem CID: 168815319
• Molecular Formula: C45H54IrNO2S-
• Molecular Weight: 865.22 g/mol
• Exact Mass: 865.35
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2c(C)cc(-c3[c-]ccc4c3C(C)(C)c3c-4sc4ccc(C(C)C)cc34)nc2c1.[Ir]
• InChI: InChI=1S/C32H30NS.C13H24O2.Ir/c1-17(2)21-11-12-27-24(16-21)30-31(34-27)23-10-8-9-22(29(23)32(30,6)7)25-15-20(5)28-19(4)13-18(3)14-26(28)33-25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8,10-17H,1-7H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: HPRLQZMFLMKYHO-DZTQYQPZSA-N
• XLogP: 13.14
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.22
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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;2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;iridium (CID 168815319) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1cc(C)c2c(C)cc(-c3[c-]ccc4c3C(C)(C)c3c-4sc4ccc(C(C)C)cc34)nc2c1.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;iridium?

The InChIKey is HPRLQZMFLMKYHO-DZTQYQPZSA-N. The full InChI is InChI=1S/C32H30NS.C13H24O2.Ir/c1-17(2)21-11-12-27-24(16-21)30-31(34-27)23-10-8-9-22(29(23)32(30,6)7)25-15-20(5)28-19(4)13-18(3)14-26(28)33-25;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h8,10-17H,1-7H3;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;2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;iridium has a molecular weight of 865.22 g/mol, XLogP of 13.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;2-(10,10-dimethyl-8-propan-2-yl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;iridium is sourced from PubChem (CID 168815319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).