5-fluoro-1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);iridium(3+)

C48H27F9IrN3 — CID 58184670

IUPAC5-fluoro-1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);iridium(3+)
SMILESCc1c[c-]c(-c2nccc3c(F)cccc23)cc1.Fc1cccc2c(-c3[c-]cc(C(F)(F)F)cc3)nccc12.Fc1cccc2c(-c3[c-]cc(C(F)(F)F)cc3)nccc12.[Ir+3]
InChIInChI=1S/2C16H8F4N.C16H11FN.Ir/c2*17-14-3-1-2-13-12(14)8-9-21-15(13)10-4-6-11(7-5-10)16(18,19)20;1-11-5-7-12(8-6-11)16-14-3-2-4-15(17)13(14)9-10-18-16;/h2*1-4,6-9H;2-7,9-10H,1H3;/q3*-1;+3
InChIKeyRFDOAJXURJYBMX-UHFFFAOYSA-N
MW1008.96 g/mol
LogP13.87
Rot. Bonds3

About 5-fluoro-1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);iridium(3+)

5-fluoro-1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);iridium(3+) (PubChem CID 58184670) has the molecular formula C48H27F9IrN3 and a molecular weight of 1008.96 g/mol. Its IUPAC name is 5-fluoro-1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);iridium(3+).

Molecular Properties

Compound Name5-fluoro-1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);iridium(3+)
PubChem CID58184670
Molecular FormulaC48H27F9IrN3
Molecular Weight1008.96 g/mol
Exact Mass1009.17
IUPAC Name5-fluoro-1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);iridium(3+)
SMILESCc1c[c-]c(-c2nccc3c(F)cccc23)cc1.Fc1cccc2c(-c3[c-]cc(C(F)(F)F)cc3)nccc12.Fc1cccc2c(-c3[c-]cc(C(F)(F)F)cc3)nccc12.[Ir+3]
InChIInChI=1S/2C16H8F4N.C16H11FN.Ir/c2*17-14-3-1-2-13-12(14)8-9-21-15(13)10-4-6-11(7-5-10)16(18,19)20;1-11-5-7-12(8-6-11)16-14-3-2-4-15(17)13(14)9-10-18-16;/h2*1-4,6-9H;2-7,9-10H,1H3;/q3*-1;+3
InChIKeyRFDOAJXURJYBMX-UHFFFAOYSA-N
XLogP13.87
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 ≤ 513.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-fluoro-1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);iridium(3+) with MolForge

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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
1,1''-(Hexane-1,6-diyl)diquinolinium iodide
CID 11180907
1,11-Di(2-Isoquinoliniumyl)Undecane With Dibromide Ions
CID 11261638
1,9-Di(2-Isoquinoliniumyl)Nonane With Dibromide Ions
CID 11432727
1,12-Di(2-Isoquinoliniumyl)Dodecane With Dibromide Ions
CID 11786613
2-(10-Isoquinolin-2-ium-2-yldecyl)isoquinolin-2-ium dibromide
CID 51346780
2-(6-Isoquinolin-2-ium-2-ylhexyl)isoquinolin-2-ium dibromide
CID 53326729
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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);iridium(3+)?
The IUPAC name of 5-fluoro-1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);iridium(3+) (CID 58184670) is 5-fluoro-1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);iridium(3+).
What is the SMILES notation for 5-fluoro-1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);iridium(3+)?
The canonical SMILES for 5-fluoro-1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);iridium(3+) is Cc1c[c-]c(-c2nccc3c(F)cccc23)cc1.Fc1cccc2c(-c3[c-]cc(C(F)(F)F)cc3)nccc12.Fc1cccc2c(-c3[c-]cc(C(F)(F)F)cc3)nccc12.[Ir+3].
What is the InChIKey of 5-fluoro-1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);iridium(3+)?
The InChIKey is RFDOAJXURJYBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H8F4N.C16H11FN.Ir/c2*17-14-3-1-2-13-12(14)8-9-21-15(13)10-4-6-11(7-5-10)16(18,19)20;1-11-5-7-12(8-6-11)16-14-3-2-4-15(17)13(14)9-10-18-16;/h2*1-4,6-9H;2-7,9-10H,1H3;/q3*-1;+3.
What are the key properties of 5-fluoro-1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);iridium(3+)?
5-fluoro-1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);iridium(3+) has a molecular weight of 1008.96 g/mol, XLogP of 13.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);iridium(3+) is sourced from PubChem (CID 58184670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).