2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C18H14F6IrNO2- — CID 58876361

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C13H6F6N.C5H8O2.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-4(6)3-5(2)7;/h1-5,7H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyUFINJOIPPGTMBW-LWFKIUJUSA-N
MW582.52 g/mol
LogP5.62
Rot. Bonds2

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 58876361) has the molecular formula C18H14F6IrNO2- and a molecular weight of 582.52 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID58876361
Molecular FormulaC18H14F6IrNO2-
Molecular Weight582.52 g/mol
Exact Mass583.06
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C13H6F6N.C5H8O2.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-4(6)3-5(2)7;/h1-5,7H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyUFINJOIPPGTMBW-LWFKIUJUSA-N
XLogP5.62
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.52
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2,4-Pentanedione, 3-(2-pyridylmethylene)-, hydrate
CID 599945
(3E)-4-(pyridin-2-yl)but-3-en-2-one
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Bis[2-(2-pyridinyl-N)phenyl-C](2,4-pentanedionato-O2,O4)iridium(III)
CID 50878548
(1E,3E,6E,8E)-1,9-bis[6-(trifluoromethyl)-3-pyridinyl]nona-1,3,6,8-tetraen-5-one
CID 155556750
(1E,4E)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]penta-1,4-dien-3-one
CID 122177406
3-(4-Fluoropyridin-2-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278212
4-(5-Fluoropyridin-2-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278213
3-(3-Fluoropyridin-2-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278216
5-(5-Fluoropyridin-2-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278240
3-(5-Fluoropyridin-2-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278269
4-(5-Fluoropyridin-2-yl)-7-hydroxy-2-methylcyclohepta-2,4,6-trien-1-one
CID 156278273
3,3,3-Trifluoro-1-pyridin-2-ylprop-1-en-2-ol
CID 162534472

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 58876361) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir].
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is UFINJOIPPGTMBW-LWFKIUJUSA-N. The full InChI is InChI=1S/C13H6F6N.C5H8O2.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-4(6)3-5(2)7;/h1-5,7H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 582.52 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 58876361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).