(Z)-5-ethyl-1-fluoro-4-hydroxyhept-3-en-2-one;iridium;trimethyl-[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]silane

C33H41FIrNO2SSi- — CID 176751508

About (Z)-5-ethyl-1-fluoro-4-hydroxyhept-3-en-2-one;iridium;trimethyl-[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]silane

(Z)-5-ethyl-1-fluoro-4-hydroxyhept-3-en-2-one;iridium;trimethyl-[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]silane (PubChem CID 176751508) has the molecular formula C33H41FIrNO2SSi- and a molecular weight of 755.06 g/mol. Its IUPAC name is (Z)-5-ethyl-1-fluoro-4-hydroxyhept-3-en-2-one;iridium;trimethyl-[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]silane.

Molecular Properties

• Compound Name: (Z)-5-ethyl-1-fluoro-4-hydroxyhept-3-en-2-one;iridium;trimethyl-[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]silane
• PubChem CID: 176751508
• Molecular Formula: C33H41FIrNO2SSi-
• Molecular Weight: 755.06 g/mol
• Exact Mass: 755.22
• IUPAC Name: (Z)-5-ethyl-1-fluoro-4-hydroxyhept-3-en-2-one;iridium;trimethyl-[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]silane
• SMILES: CCC(CC)/C(O)=C/C(=O)CF.Cc1c([Si](C)(C)C)sc2c(-c3[c-]c4ccccc4c(C(C)C)c3)nccc12.[Ir]
• InChI: InChI=1S/C24H26NSSi.C9H15FO2.Ir/c1-15(2)21-14-18(13-17-9-7-8-10-20(17)21)22-23-19(11-12-25-22)16(3)24(26-23)27(4,5)6;1-3-7(4-2)9(12)5-8(11)6-10;/h7-12,14-15H,1-6H3;5,7,12H,3-4,6H2,1-2H3;/q-1;;/b;9-5-
• InChIKey: ZEDYPBDDSOVLBA-PJDKWVILSA-N
• XLogP: 9.29
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.06
LogP ≤ 5	9.29
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)-5-ethyl-1-fluoro-4-hydroxyhept-3-en-2-one;iridium;trimethyl-[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]silane?

The IUPAC name of (Z)-5-ethyl-1-fluoro-4-hydroxyhept-3-en-2-one;iridium;trimethyl-[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]silane (CID 176751508) is (Z)-5-ethyl-1-fluoro-4-hydroxyhept-3-en-2-one;iridium;trimethyl-[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]silane.

What is the SMILES notation for (Z)-5-ethyl-1-fluoro-4-hydroxyhept-3-en-2-one;iridium;trimethyl-[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]silane?

The canonical SMILES for (Z)-5-ethyl-1-fluoro-4-hydroxyhept-3-en-2-one;iridium;trimethyl-[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]silane is CCC(CC)/C(O)=C/C(=O)CF.Cc1c([Si](C)(C)C)sc2c(-c3[c-]c4ccccc4c(C(C)C)c3)nccc12.[Ir].

What is the InChIKey of (Z)-5-ethyl-1-fluoro-4-hydroxyhept-3-en-2-one;iridium;trimethyl-[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]silane?

The InChIKey is ZEDYPBDDSOVLBA-PJDKWVILSA-N. The full InChI is InChI=1S/C24H26NSSi.C9H15FO2.Ir/c1-15(2)21-14-18(13-17-9-7-8-10-20(17)21)22-23-19(11-12-25-22)16(3)24(26-23)27(4,5)6;1-3-7(4-2)9(12)5-8(11)6-10;/h7-12,14-15H,1-6H3;5,7,12H,3-4,6H2,1-2H3;/q-1;;/b;9-5-;.

What are the key properties of (Z)-5-ethyl-1-fluoro-4-hydroxyhept-3-en-2-one;iridium;trimethyl-[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]silane?

(Z)-5-ethyl-1-fluoro-4-hydroxyhept-3-en-2-one;iridium;trimethyl-[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]silane has a molecular weight of 755.06 g/mol, XLogP of 9.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-5-ethyl-1-fluoro-4-hydroxyhept-3-en-2-one;iridium;trimethyl-[3-methyl-7-(4-propan-2-yl-1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridin-2-yl]silane is sourced from PubChem (CID 176751508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).