4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane

C16H15F5IrNO2S- — CID 152840159

About 4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane

4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane (PubChem CID 152840159) has the molecular formula C16H15F5IrNO2S- and a molecular weight of 572.58 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane.

Molecular Properties

• Compound Name: 4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane
• PubChem CID: 152840159
• Molecular Formula: C16H15F5IrNO2S-
• Molecular Weight: 572.58 g/mol
• Exact Mass: 573.04
• IUPAC Name: 4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane
• SMILES: CC(=O)C=C(C)O.FS(F)(F)(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir]
• InChI: InChI=1S/C11H7F5NS.C5H8O2.Ir/c12-18(13,14,15,16)10-6-4-9(5-7-10)11-3-1-2-8-17-11;1-4(6)3-5(2)7;/h1-4,6-8H;3,6H,1-2H3;/q-1
• InChIKey: WODYJQCDWSRRTL-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 50.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane?

The IUPAC name of 4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane (CID 152840159) is 4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane.

What is the SMILES notation for 4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane?

The canonical SMILES for 4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane is CC(=O)C=C(C)O.FS(F)(F)(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir].

What is the InChIKey of 4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane?

The InChIKey is WODYJQCDWSRRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F5NS.C5H8O2.Ir/c12-18(13,14,15,16)10-6-4-9(5-7-10)11-3-1-2-8-17-11;1-4(6)3-5(2)7;/h1-4,6-8H;3,6H,1-2H3;/q-1;;.

What are the key properties of 4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane?

4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane has a molecular weight of 572.58 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxypent-3-en-2-one;iridium;pentafluoro-(4-pyridin-2-ylbenzene-5-id-1-yl)-λ6-sulfane is sourced from PubChem (CID 152840159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).