iridium(3+);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)

C48H27F9IrN3 — CID 58939600

IUPACiridium(3+);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)
SMILESFC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir+3]
InChIInChI=1S/3C16H9F3N.Ir/c3*17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;/h3*1-5,7-10H;/q3*-1;+3
InChIKeyZZCZKQIAORUFHT-UHFFFAOYSA-N
MW1008.96 g/mol
LogP14.16
Rot. Bonds3

About iridium(3+);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)

iridium(3+);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) (PubChem CID 58939600) has the molecular formula C48H27F9IrN3 and a molecular weight of 1008.96 g/mol. Its IUPAC name is iridium(3+);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline).

Molecular Properties

Compound Nameiridium(3+);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)
PubChem CID58939600
Molecular FormulaC48H27F9IrN3
Molecular Weight1008.96 g/mol
Exact Mass1009.17
IUPAC Nameiridium(3+);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)
SMILESFC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir+3]
InChIInChI=1S/3C16H9F3N.Ir/c3*17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;/h3*1-5,7-10H;/q3*-1;+3
InChIKeyZZCZKQIAORUFHT-UHFFFAOYSA-N
XLogP14.16
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001008.96
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Isoquinolin-3-ylquinoline
CID 620696
1-(2-(1-Benzylpiperidin-4-yl)ethyl)isoquinoline
CID 9996767
8-fluoro-5-(4-fluorophenyl)-2-(4-quinolin-4-ylbutyl)-3,4-dihydro-1H-pyrido[4,3-b]indole;hydrochloride
CID 13900391
4-((6-Phenylpyridin-3-yl)methyl)isoquinoline
CID 57330011
3-(2,2-Dipyridin-3-ylethyl)-2-[3-(trifluoromethyl)phenyl]pyridine
CID 66829417
4-[2-(2,2-Dipyridin-3-ylethyl)phenyl]isoquinoline
CID 66829485
Protoberberine
CID 114943
3,3'-(Propane-1,3-diyl)diisoquinoline
CID 11141061
2-Methyl-1-[[2-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630599
2-Methyl-1-[[3-[(2-methylisoquinolin-2-ium-1-yl)methyl]phenyl]methyl]isoquinolin-2-ium diiodide
CID 23630694
Isoquinolinium, 2,2a(2),2a(2)a(2)-(1,3,5-benzenetriyltri-5,1-pentanediyl)tris-, bromide (1:3)
CID 23729447
2-[5-[2-(5-Isoquinolin-2-ium-2-ylpent-1-ynyl)phenyl]pent-4-ynyl]isoquinolin-2-ium dibromide
CID 24742839

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)?
The IUPAC name of iridium(3+);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) (CID 58939600) is iridium(3+);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline).
What is the SMILES notation for iridium(3+);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)?
The canonical SMILES for iridium(3+);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) is FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir+3].
What is the InChIKey of iridium(3+);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)?
The InChIKey is ZZCZKQIAORUFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H9F3N.Ir/c3*17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;/h3*1-5,7-10H;/q3*-1;+3.
What are the key properties of iridium(3+);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)?
iridium(3+);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) has a molecular weight of 1008.96 g/mol, XLogP of 14.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) is sourced from PubChem (CID 58939600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).