(Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C13H12F3IrN4O2- — CID 20807313

About (Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

(Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 20807313) has the molecular formula C13H12F3IrN4O2- and a molecular weight of 505.48 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• PubChem CID: 20807313
• Molecular Formula: C13H12F3IrN4O2-
• Molecular Weight: 505.48 g/mol
• Exact Mass: 506.05
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
• SMILES: CC(=O)/C=C(/C)O.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir]
• InChI: InChI=1S/C8H4F3N4.C5H8O2.Ir/c9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-4(6)3-5(2)7;/h1-4H;3,6H,1-2H3;/q-1;;/b;4-3-
• InChIKey: LBSRGCCBLDZQSF-LWFKIUJUSA-N
• XLogP: 2.55
• TPSA: 90.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.48
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 20807313) is (Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is CC(=O)/C=C(/C)O.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].

What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

The InChIKey is LBSRGCCBLDZQSF-LWFKIUJUSA-N. The full InChI is InChI=1S/C8H4F3N4.C5H8O2.Ir/c9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;1-4(6)3-5(2)7;/h1-4H;3,6H,1-2H3;/q-1;;/b;4-3-;.

What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?

(Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 505.48 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 20807313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).