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

C75H48F20Ir2N5O12-2 — CID 159394031

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

4-hydroxypent-3-en-2-one;iridium;iridium(3+);pentakis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine) (PubChem CID 159394031) has the molecular formula C75H48F20Ir2N5O12-2 and a molecular weight of 1975.63 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;iridium;iridium(3+);pentakis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine).

Molecular Properties

• Compound Name: 4-hydroxypent-3-en-2-one;iridium;iridium(3+);pentakis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine)
• PubChem CID: 159394031
• Molecular Formula: C75H48F20Ir2N5O12-2
• Molecular Weight: 1975.63 g/mol
• Exact Mass: 1976.22
• IUPAC Name: 4-hydroxypent-3-en-2-one;iridium;iridium(3+);pentakis(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.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.Cc1ccnc(-c2[c-]cc3c(c2)C(F)(F)OC(F)(F)O3)c1.[Ir+3].[Ir]
• InChI: InChI=1S/5C14H8F4NO2.C5H8O2.2Ir/c5*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;;/h5*3-7H,1H3;3,6H,1-2H3;;/q5*-1;;;+3
• InChIKey: DOTBCMMLLUCQAX-UHFFFAOYSA-N
• XLogP: 20.36
• TPSA: 194.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 6
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1975.63
LogP ≤ 5	20.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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;iridium(3+);pentakis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine)?

The IUPAC name of 4-hydroxypent-3-en-2-one;iridium;iridium(3+);pentakis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine) (CID 159394031) is 4-hydroxypent-3-en-2-one;iridium;iridium(3+);pentakis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine).

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

The canonical SMILES for 4-hydroxypent-3-en-2-one;iridium;iridium(3+);pentakis(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.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.Cc1ccnc(-c2[c-]cc3c(c2)C(F)(F)OC(F)(F)O3)c1.[Ir+3].[Ir].

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

The InChIKey is DOTBCMMLLUCQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/5C14H8F4NO2.C5H8O2.2Ir/c5*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;;/h5*3-7H,1H3;3,6H,1-2H3;;/q5*-1;;;+3.

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

4-hydroxypent-3-en-2-one;iridium;iridium(3+);pentakis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine) has a molecular weight of 1975.63 g/mol, XLogP of 20.36, 6 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxypent-3-en-2-one;iridium;iridium(3+);pentakis(4-methyl-2-(2,2,4,4-tetrafluoro-7H-1,3-benzodioxin-7-id-6-yl)pyridine) is sourced from PubChem (CID 159394031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).