(Z)-4-hydroxypent-3-en-2-one;iridium;bis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine)

C33H24F8IrN2O6-2 — CID 59736349

About (Z)-4-hydroxypent-3-en-2-one;iridium;bis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine)

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine) (PubChem CID 59736349) has the molecular formula C33H24F8IrN2O6-2 and a molecular weight of 888.76 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine).

Molecular Properties

• Compound Name: (Z)-4-hydroxypent-3-en-2-one;iridium;bis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine)
• PubChem CID: 59736349
• Molecular Formula: C33H24F8IrN2O6-2
• Molecular Weight: 888.76 g/mol
• Exact Mass: 889.11
• IUPAC Name: (Z)-4-hydroxypent-3-en-2-one;iridium;bis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine)
• SMILES: CC(=O)/C=C(/C)O.Cc1ccnc(-c2[c-]cc3c(c2)C(F)(F)OC(F)(F)O3)c1.Cc1ccnc(-c2[c-]cc3c(c2)C(F)(F)OC(F)(F)O3)c1.[Ir]
• InChI: InChI=1S/2C14H8F4NO2.C5H8O2.Ir/c2*1-8-4-5-19-11(6-8)9-2-3-12-10(7-9)13(15,16)21-14(17,18)20-12;1-4(6)3-5(2)7;/h2*3-7H,1H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-
• InChIKey: ODSZCWOLADMZOF-DVACKJPTSA-N
• XLogP: 8.77
• TPSA: 100.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.76
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-4-hydroxypent-3-en-2-one;iridium;bis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine)?

The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine) (CID 59736349) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine).

What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine)?

The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine) is CC(=O)/C=C(/C)O.Cc1ccnc(-c2[c-]cc3c(c2)C(F)(F)OC(F)(F)O3)c1.Cc1ccnc(-c2[c-]cc3c(c2)C(F)(F)OC(F)(F)O3)c1.[Ir].

What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine)?

The InChIKey is ODSZCWOLADMZOF-DVACKJPTSA-N. The full InChI is InChI=1S/2C14H8F4NO2.C5H8O2.Ir/c2*1-8-4-5-19-11(6-8)9-2-3-12-10(7-9)13(15,16)21-14(17,18)20-12;1-4(6)3-5(2)7;/h2*3-7H,1H3;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.

What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine)?

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine) has a molecular weight of 888.76 g/mol, XLogP of 8.77, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine) is sourced from PubChem (CID 59736349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).