(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,3-difluoropropyl)-8-methyl-1-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium

C43H52F2IrNO2S- — CID 176623350

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,3-difluoropropyl)-8-methyl-1-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,3-difluoropropyl)-8-methyl-1-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium (PubChem CID 176623350) has the molecular formula C43H52F2IrNO2S- and a molecular weight of 877.17 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,3-difluoropropyl)-8-methyl-1-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,3-difluoropropyl)-8-methyl-1-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
• PubChem CID: 176623350
• Molecular Formula: C43H52F2IrNO2S-
• Molecular Weight: 877.17 g/mol
• Exact Mass: 877.33
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,3-difluoropropyl)-8-methyl-1-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.CCC(CC)c1cc(-c2nccc3c2sc2c(C)c(CCC(F)F)ccc23)[c-]c2ccccc12.[Ir]
• InChI: InChI=1S/C30H28F2NS.C13H24O2.Ir/c1-4-19(5-2)26-17-22(16-21-8-6-7-9-23(21)26)28-30-25(14-15-33-28)24-12-10-20(11-13-27(31)32)18(3)29(24)34-30;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-10,12,14-15,17,19,27H,4-5,11,13H2,1-3H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: NFUWNPOFGDBHAP-DZTQYQPZSA-N
• XLogP: 13.35
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.17
LogP ≤ 5	13.35
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;7-(3,3-difluoropropyl)-8-methyl-1-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,3-difluoropropyl)-8-methyl-1-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium (CID 176623350) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,3-difluoropropyl)-8-methyl-1-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium.

What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,3-difluoropropyl)-8-methyl-1-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium?

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,3-difluoropropyl)-8-methyl-1-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.CCC(CC)c1cc(-c2nccc3c2sc2c(C)c(CCC(F)F)ccc23)[c-]c2ccccc12.[Ir].

What is the InChIKey of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,3-difluoropropyl)-8-methyl-1-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium?

The InChIKey is NFUWNPOFGDBHAP-DZTQYQPZSA-N. The full InChI is InChI=1S/C30H28F2NS.C13H24O2.Ir/c1-4-19(5-2)26-17-22(16-21-8-6-7-9-23(21)26)28-30-25(14-15-33-28)24-12-10-20(11-13-27(31)32)18(3)29(24)34-30;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-10,12,14-15,17,19,27H,4-5,11,13H2,1-3H3;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;7-(3,3-difluoropropyl)-8-methyl-1-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,3-difluoropropyl)-8-methyl-1-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium has a molecular weight of 877.17 g/mol, XLogP of 13.35, 14 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;7-(3,3-difluoropropyl)-8-methyl-1-(4-pentan-3-yl-1H-naphthalen-1-id-2-yl)-[1]benzothiolo[2,3-c]pyridine;iridium is sourced from PubChem (CID 176623350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).