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

C19H16F6IrNO2- — CID 159657091

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;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;;
InChIKeyCXAPQYBVRSWLQK-UHFFFAOYSA-N
MW596.55 g/mol
LogP5.93
Rot. Bonds2

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

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;4-hydroxypent-3-en-2-one;iridium (PubChem CID 159657091) 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;4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;4-hydroxypent-3-en-2-one;iridium
PubChem CID159657091
Molecular FormulaC19H16F6IrNO2-
Molecular Weight596.55 g/mol
Exact Mass597.07
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;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;;
InChIKeyCXAPQYBVRSWLQK-UHFFFAOYSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Synthesis of 2-(aminomethyl)-6-(6-(trifluoromethyl)pyridin-3-yl)quinolin-4(1H)-one hydrochloride
CID 162533526
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
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;4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;4-hydroxypent-3-en-2-one;iridium (CID 159657091) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;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;4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;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;4-hydroxypent-3-en-2-one;iridium?
The InChIKey is CXAPQYBVRSWLQK-UHFFFAOYSA-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;;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;4-hydroxypent-3-en-2-one;iridium?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;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;4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 159657091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).