(Z)-4-hydroxypent-3-en-2-one;iridium;bis(5-(2,3,4,5,6-pentafluorophenyl)-2-phenylpyridine)

C39H22F10IrN2O2-2 — CID 139253842

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;bis(5-(2,3,4,5,6-pentafluorophenyl)-2-phenylpyridine)
SMILESCC(=O)/C=C(/C)O.Fc1c(F)c(F)c(-c2ccc(-c3[c-]cccc3)nc2)c(F)c1F.Fc1c(F)c(F)c(-c2ccc(-c3[c-]cccc3)nc2)c(F)c1F.[Ir]
InChIInChI=1S/2C17H7F5N.C5H8O2.Ir/c2*18-13-12(14(19)16(21)17(22)15(13)20)10-6-7-11(23-8-10)9-4-2-1-3-5-9;1-4(6)3-5(2)7;/h2*1-4,6-8H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyPVJISDQKIUERKJ-DVACKJPTSA-N
MW932.81 g/mol
LogP10.86
Rot. Bonds5

About (Z)-4-hydroxypent-3-en-2-one;iridium;bis(5-(2,3,4,5,6-pentafluorophenyl)-2-phenylpyridine)

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(5-(2,3,4,5,6-pentafluorophenyl)-2-phenylpyridine) (PubChem CID 139253842) has the molecular formula C39H22F10IrN2O2-2 and a molecular weight of 932.81 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(5-(2,3,4,5,6-pentafluorophenyl)-2-phenylpyridine).

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(5-(2,3,4,5,6-pentafluorophenyl)-2-phenylpyridine)
PubChem CID139253842
Molecular FormulaC39H22F10IrN2O2-2
Molecular Weight932.81 g/mol
Exact Mass933.12
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(5-(2,3,4,5,6-pentafluorophenyl)-2-phenylpyridine)
SMILESCC(=O)/C=C(/C)O.Fc1c(F)c(F)c(-c2ccc(-c3[c-]cccc3)nc2)c(F)c1F.Fc1c(F)c(F)c(-c2ccc(-c3[c-]cccc3)nc2)c(F)c1F.[Ir]
InChIInChI=1S/2C17H7F5N.C5H8O2.Ir/c2*18-13-12(14(19)16(21)17(22)15(13)20)10-6-7-11(23-8-10)9-4-2-1-3-5-9;1-4(6)3-5(2)7;/h2*1-4,6-8H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyPVJISDQKIUERKJ-DVACKJPTSA-N
XLogP10.86
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.81
LogP ≤ 510.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-hydroxypent-3-en-2-one;iridium;bis(5-(2,3,4,5,6-pentafluorophenyl)-2-phenylpyridine) with MolForge

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Related Compounds

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bis(tert-butyl-oxo-(3-pyridin-3-ylphenyl)azanium);bis(copper(1+));tetrakis((Z)-1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-olate)
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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(5-(2,3,4,5,6-pentafluorophenyl)-2-phenylpyridine)?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(5-(2,3,4,5,6-pentafluorophenyl)-2-phenylpyridine) (CID 139253842) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(5-(2,3,4,5,6-pentafluorophenyl)-2-phenylpyridine).
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(5-(2,3,4,5,6-pentafluorophenyl)-2-phenylpyridine)?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(5-(2,3,4,5,6-pentafluorophenyl)-2-phenylpyridine) is CC(=O)/C=C(/C)O.Fc1c(F)c(F)c(-c2ccc(-c3[c-]cccc3)nc2)c(F)c1F.Fc1c(F)c(F)c(-c2ccc(-c3[c-]cccc3)nc2)c(F)c1F.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(5-(2,3,4,5,6-pentafluorophenyl)-2-phenylpyridine)?
The InChIKey is PVJISDQKIUERKJ-DVACKJPTSA-N. The full InChI is InChI=1S/2C17H7F5N.C5H8O2.Ir/c2*18-13-12(14(19)16(21)17(22)15(13)20)10-6-7-11(23-8-10)9-4-2-1-3-5-9;1-4(6)3-5(2)7;/h2*1-4,6-8H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(5-(2,3,4,5,6-pentafluorophenyl)-2-phenylpyridine)?
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(5-(2,3,4,5,6-pentafluorophenyl)-2-phenylpyridine) has a molecular weight of 932.81 g/mol, XLogP of 10.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(5-(2,3,4,5,6-pentafluorophenyl)-2-phenylpyridine) is sourced from PubChem (CID 139253842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).