2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethenol

C20H13F6IrN2O- — CID 58461833

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethenol
SMILESC=C(O)c1ccccn1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C13H6F6N.C7H7NO.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-6(9)7-4-2-3-5-8-7;/h1-5,7H;2-5,9H,1H2;/q-1;;
InChIKeyGJAAVBJPYOAOGO-UHFFFAOYSA-N
MW603.54 g/mol
LogP6.19
Rot. Bonds2

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethenol

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethenol (PubChem CID 58461833) has the molecular formula C20H13F6IrN2O- and a molecular weight of 603.54 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethenol.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethenol
PubChem CID58461833
Molecular FormulaC20H13F6IrN2O-
Molecular Weight603.54 g/mol
Exact Mass604.06
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethenol
SMILESC=C(O)c1ccccn1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C13H6F6N.C7H7NO.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-6(9)7-4-2-3-5-8-7;/h1-5,7H;2-5,9H,1H2;/q-1;;
InChIKeyGJAAVBJPYOAOGO-UHFFFAOYSA-N
XLogP6.19
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.54
LogP ≤ 56.19
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'}

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Related Compounds

(2Z)-2-Hydroxy-1-(pyridin-2-yl)-2-(pyridin-2(1H)-ylidene)ethan-1-one
CID 135603839
1,2,2,3,3,3-Hexafluoro-1-pyridin-2-ylpropan-1-ol
CID 90723396
alpha,alpha-Bis(trifluoromethyl)pyridine-2-methanol
CID 10865567
1,1-Bis(2-pyridinyl)-2,2,2-trifluoroethanol
CID 11334268
Iridium;pyridine-2-carboxylic acid;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 23568192
Iridium;pyridine-2-carboxylic acid;2,2,2-trifluoro-1-(4-pyridin-2-ylbenzene-5-id-1-yl)ethanone
CID 23568194
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-carboxylic acid
CID 57527662
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;diphenyl-[5-(trifluoromethyl)-2H-pyrrol-2-yl]methanol;iridium
CID 57588829
2-[2,4-Difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;pyridine-2-carboxylic acid
CID 57935308
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-4-methylpyridine;1,1,1,3,3,3-hexafluoro-2-pyridin-2-ylpropan-2-ol;iridium
CID 59005633
Iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;2-phenylpyridine
CID 59005685
Iridium;2-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)pyridine;pyridine-2-carboxylic acid
CID 59005871

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethenol?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethenol (CID 58461833) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethenol.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethenol?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethenol is C=C(O)c1ccccn1.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;iridium;1-pyridin-2-ylethenol?
The InChIKey is GJAAVBJPYOAOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6N.C7H7NO.Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-6(9)7-4-2-3-5-8-7;/h1-5,7H;2-5,9H,1H2;/q-1;;.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethenol?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-pyridin-2-ylethenol has a molecular weight of 603.54 g/mol, XLogP of 6.19, 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;iridium;1-pyridin-2-ylethenol is sourced from PubChem (CID 58461833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).