2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone

C20H11F9IrN2O-2 — CID 59431401

IUPAC2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
SMILESCC(=O)c1cc(C(F)(F)F)c[n-]1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C13H6F6N.C7H6F3NO.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(12)6-2-5(3-11-6)7(8,9)10;/h1-5,7H;2-3H,1H3,(H,11,12);/q-1;;/p-1
InChIKeyJTQOAOKEBSYNSN-UHFFFAOYSA-M
MW658.52 g/mol
LogP6.45
Rot. Bonds2

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone (PubChem CID 59431401) has the molecular formula C20H11F9IrN2O-2 and a molecular weight of 658.52 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
PubChem CID59431401
Molecular FormulaC20H11F9IrN2O-2
Molecular Weight658.52 g/mol
Exact Mass659.04
IUPAC Name2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
SMILESCC(=O)c1cc(C(F)(F)F)c[n-]1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C13H6F6N.C7H6F3NO.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(12)6-2-5(3-11-6)7(8,9)10;/h1-5,7H;2-3H,1H3,(H,11,12);/q-1;;/p-1
InChIKeyJTQOAOKEBSYNSN-UHFFFAOYSA-M
XLogP6.45
TPSA44.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.52
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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CID 564760
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CID 529344
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CID 13068663
(3-Fluorophenyl)-(2-methylindolizin-3-yl)methanone
CID 2322044
(2-Fluorophenyl)-(2-methylindolizin-3-yl)methanone
CID 2322045
3-[Benzyl(tert-butyl)amino]-1-pyridin-2-ylpropan-1-one
CID 46231615
(E)-3-Phenyl-1-(pyridin-2-yl)prop-2-en-1-one
CID 5354119
(2R)-1-(1-methylpyrrol-2-yl)-2-phenyl-2-piperidin-1-ylethanone
CID 11335051
(2S)-1-(1-methylpyrrol-2-yl)-2-phenyl-2-piperidin-1-ylethanone
CID 11414870
1-(1-Methyl-1h-pyrrol-2-yl)-2-phenyl-2-(1-piperidinyl) ethanone
CID 44398252
(2Z)-3-phenyl-2-(pyridin-4-ylmethylidene)-3H-pyrrolizin-1-one
CID 76331906
1-[3-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrol-2-yl]butan-1-one
CID 156014243

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone (CID 59431401) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone is CC(=O)c1cc(C(F)(F)F)c[n-]1.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-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?
The InChIKey is JTQOAOKEBSYNSN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H6F6N.C7H6F3NO.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(12)6-2-5(3-11-6)7(8,9)10;/h1-5,7H;2-3H,1H3,(H,11,12);/q-1;;/p-1.
What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?
2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium;1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone has a molecular weight of 658.52 g/mol, XLogP of 6.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 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-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone is sourced from PubChem (CID 59431401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).