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

C19H16F6IrNO2- — CID 59005634

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1ccnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c1.[Ir]
InChIInChI=1S/C14H8F6N.C5H8O2.Ir/c1-8-2-3-21-12(4-8)9-5-10(13(15,16)17)7-11(6-9)14(18,19)20;1-4(6)3-5(2)7;/h2-5,7H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyCXAPQYBVRSWLQK-LWFKIUJUSA-N
MW596.55 g/mol
LogP5.93
Rot. Bonds2

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

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59005634) has the molecular formula C19H16F6IrNO2- and a molecular weight of 596.55 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID59005634
Molecular FormulaC19H16F6IrNO2-
Molecular Weight596.55 g/mol
Exact Mass597.07
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1ccnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c1.[Ir]
InChIInChI=1S/C14H8F6N.C5H8O2.Ir/c1-8-2-3-21-12(4-8)9-5-10(13(15,16)17)7-11(6-9)14(18,19)20;1-4(6)3-5(2)7;/h2-5,7H,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyCXAPQYBVRSWLQK-LWFKIUJUSA-N
XLogP5.93
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.55
LogP ≤ 55.93
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

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CID 162533526
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(1E,3E,6E,8E)-1,9-bis[6-(trifluoromethyl)-3-pyridinyl]nona-1,3,6,8-tetraen-5-one
CID 155556750
1-benzyl-2-methyl-3-[(E)-2-pyridin-2-ylethenyl]pyridin-4-one
CID 44422632
(1E,4E)-1,5-bis[6-(trifluoromethyl)-3-pyridinyl]penta-1,4-dien-3-one
CID 122177406
4-(5-Fluoro-6-methylpyridin-3-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278220
5-(5-Fluoro-6-methylpyridin-3-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278222
4-(5-Fluoro-2-methylpyridin-3-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278252
5-(5-Fluoro-2-methylpyridin-3-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 156278264
(1E,4E)-1,5-bis(3-methyl-2-pyridyl)penta-1,4-dien-3-one
CID 56955720
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-(5-fluoro-2-pyridinyl)penta-1,4-dien-3-one
CID 102312611
Trifluoromethylpyrrolo[3,2-h]quinolone
CID 129780899

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 59005634) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1ccnc(-c2[c-]c(C(F)(F)F)cc(C(F)(F)F)c2)c1.[Ir].
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is CXAPQYBVRSWLQK-LWFKIUJUSA-N. The full InChI is InChI=1S/C14H8F6N.C5H8O2.Ir/c1-8-2-3-21-12(4-8)9-5-10(13(15,16)17)7-11(6-9)14(18,19)20;1-4(6)3-5(2)7;/h2-5,7H,1H3;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]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 596.55 g/mol, XLogP of 5.93, 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]-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59005634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).