(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-(4-fluoro-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-1-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium

C39H47FIrNO2SSi- — CID 177073356

About (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-(4-fluoro-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-1-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-(4-fluoro-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-1-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium (PubChem CID 177073356) has the molecular formula C39H47FIrNO2SSi- and a molecular weight of 833.18 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-(4-fluoro-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-1-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium.

Molecular Properties

• Compound Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-(4-fluoro-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-1-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
• PubChem CID: 177073356
• Molecular Formula: C39H47FIrNO2SSi-
• Molecular Weight: 833.18 g/mol
• Exact Mass: 833.27
• IUPAC Name: (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-(4-fluoro-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-1-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium
• SMILES: CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2c(sc3c(-c4[c-]c5ccccc5c([Si](C)(C)C)c4)ncc(F)c32)c1C.[Ir]
• InChI: InChI=1S/C26H23FNSSi.C13H24O2.Ir/c1-15-10-11-20-23-21(27)14-28-24(26(23)29-25(20)16(15)2)18-12-17-8-6-7-9-19(17)22(13-18)30(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13-14H,1-5H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-
• InChIKey: MVGUHOKTTFVFKJ-DZTQYQPZSA-N
• XLogP: 11.24
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.18
LogP ≤ 5	11.24
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': 'heavy_metal', '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;[3-(4-fluoro-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-1-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium?

The IUPAC name of (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-(4-fluoro-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-1-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium (CID 177073356) is (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-(4-fluoro-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-1-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium.

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

The canonical SMILES for (Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-(4-fluoro-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-1-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium is CCC(CC)C(=O)/C=C(\O)C(CC)CC.Cc1ccc2c(sc3c(-c4[c-]c5ccccc5c([Si](C)(C)C)c4)ncc(F)c32)c1C.[Ir].

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

The InChIKey is MVGUHOKTTFVFKJ-DZTQYQPZSA-N. The full InChI is InChI=1S/C26H23FNSSi.C13H24O2.Ir/c1-15-10-11-20-23-21(27)14-28-24(26(23)29-25(20)16(15)2)18-12-17-8-6-7-9-19(17)22(13-18)30(3,4)5;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h6-11,13-14H,1-5H3;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;[3-(4-fluoro-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-1-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium?

(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[3-(4-fluoro-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-1-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium has a molecular weight of 833.18 g/mol, XLogP of 11.24, 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;[3-(4-fluoro-7,8-dimethyl-[1]benzothiolo[2,3-c]pyridin-1-yl)-4H-naphthalen-4-id-1-yl]-trimethylsilane;iridium is sourced from PubChem (CID 177073356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).