(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-8-(2-methylthieno[3,2-b]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

C33H37IrN2O3S- — CID 168828905

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-8-(2-methylthieno[3,2-b]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-8-(2-methylthieno[3,2-b]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 168828905) has the molecular formula C33H37IrN2O3S- and a molecular weight of 733.95 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-8-(2-methylthieno[3,2-b]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-8-(2-methylthieno[3,2-b]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 168828905
• Molecular Formula: C33H37IrN2O3S-
• Molecular Weight: 733.95 g/mol
• Exact Mass: 734.22
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-8-(2-methylthieno[3,2-b]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2c(n1)oc1c(-c3ccc4sc(C)cc4n3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C20H13N2OS.C13H24O2.Ir/c1-11-6-7-14-13-4-3-5-15(19(13)23-20(14)21-11)16-8-9-18-17(22-16)10-12(2)24-18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-4,6-10H,1-2H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: BPXFPXLMIXEWPY-DZTQYQPZSA-N
• XLogP: 9.54
• TPSA: 76.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.95
LogP ≤ 5	9.54
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;iridium;2-methyl-8-(2-methylthieno[3,2-b]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-8-(2-methylthieno[3,2-b]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 168828905) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-8-(2-methylthieno[3,2-b]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-8-(2-methylthieno[3,2-b]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-8-(2-methylthieno[3,2-b]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2c(n1)oc1c(-c3ccc4sc(C)cc4n3)[c-]ccc12.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-8-(2-methylthieno[3,2-b]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The InChIKey is BPXFPXLMIXEWPY-DZTQYQPZSA-N. The full InChI is InChI=1S/C20H13N2OS.C13H24O2.Ir/c1-11-6-7-14-13-4-3-5-15(19(13)23-20(14)21-11)16-8-9-18-17(22-16)10-12(2)24-18;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h3-4,6-10H,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;iridium;2-methyl-8-(2-methylthieno[3,2-b]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-8-(2-methylthieno[3,2-b]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 733.95 g/mol, XLogP of 9.54, 8 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;iridium;2-methyl-8-(2-methylthieno[3,2-b]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 168828905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).