2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C15H12F6IrN3O2- — CID 59656776

IUPAC2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.FC(F)(F)c1nc(-c2ccccn2)[n-]c1C(F)(F)F.[Ir]
InChIInChI=1S/C10H4F6N3.C5H8O2.Ir/c11-9(12,13)6-7(10(14,15)16)19-8(18-6)5-3-1-2-4-17-5;1-4(6)3-5(2)7;/h1-4H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyGQSIIJPLVGCREM-LWFKIUJUSA-N
MW572.49 g/mol
LogP4.17
Rot. Bonds2

About 2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59656776) has the molecular formula C15H12F6IrN3O2- and a molecular weight of 572.49 g/mol. Its IUPAC name is 2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID59656776
Molecular FormulaC15H12F6IrN3O2-
Molecular Weight572.49 g/mol
Exact Mass573.05
IUPAC Name2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.FC(F)(F)c1nc(-c2ccccn2)[n-]c1C(F)(F)F.[Ir]
InChIInChI=1S/C10H4F6N3.C5H8O2.Ir/c11-9(12,13)6-7(10(14,15)16)19-8(18-6)5-3-1-2-4-17-5;1-4(6)3-5(2)7;/h1-4H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyGQSIIJPLVGCREM-LWFKIUJUSA-N
XLogP4.17
TPSA77.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4,5-Bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;iridium
CID 20807157
2-[4,5-Bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;platinum
CID 20807160
Iridium;2-[5-(trifluoromethyl)imidazol-3-id-4-yl]pyridine
CID 20807270
2-[4,5-bis(trifluoromethyl)-4,5-dihydroimidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 20807310
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
CID 20807313
2-[4,5-bis(trifluoromethyl)-4,5-dihydroimidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 20807316
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[4-methyl-5-(trifluoromethyl)imidazol-3-id-2-yl]pyridine
CID 57797074
2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57797082
1-[1-(Trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]propan-2-one
CID 89983178
(E)-3-[2-[methyl(2,2,2-trifluoroethyl)amino]imidazo[1,2-a]pyridin-3-yl]prop-2-enoic acid
CID 60891595
1-[1-(Trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]ethanone
CID 82391274
1-[5-(Trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]ethanone
CID 105485174

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 59656776) is 2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.FC(F)(F)c1nc(-c2ccccn2)[n-]c1C(F)(F)F.[Ir].
What is the InChIKey of 2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is GQSIIJPLVGCREM-LWFKIUJUSA-N. The full InChI is InChI=1S/C10H4F6N3.C5H8O2.Ir/c11-9(12,13)6-7(10(14,15)16)19-8(18-6)5-3-1-2-4-17-5;1-4(6)3-5(2)7;/h1-4H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 572.49 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(trifluoromethyl)imidazol-3-id-2-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59656776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).