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

C47H27F7IrN3 — CID 58184658

IUPAC1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium(3+);bis(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.Fc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir+3]
InChIInChI=1S/2C16H9F3N.C15H9FN.Ir/c2*17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15;/h2*1-5,7-10H;1-5,7-10H;/q3*-1;+3
InChIKeyWXDXMEGYGDUBNV-UHFFFAOYSA-N
MW958.96 g/mol
LogP13.28
Rot. Bonds3

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

1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium(3+);bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) (PubChem CID 58184658) has the molecular formula C47H27F7IrN3 and a molecular weight of 958.96 g/mol. Its IUPAC name is 1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium(3+);bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline).

Molecular Properties

Compound Name1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium(3+);bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)
PubChem CID58184658
Molecular FormulaC47H27F7IrN3
Molecular Weight958.96 g/mol
Exact Mass959.17
IUPAC Name1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium(3+);bis(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.Fc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir+3]
InChIInChI=1S/2C16H9F3N.C15H9FN.Ir/c2*17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15;/h2*1-5,7-10H;1-5,7-10H;/q3*-1;+3
InChIKeyWXDXMEGYGDUBNV-UHFFFAOYSA-N
XLogP13.28
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.96
LogP ≤ 513.28
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

3-Phenylisoquinoline
CID 609614
1-Phenylisoquinoline
CID 137882
2-[(E)-2-pyridin-3-ylethenyl]quinoline
CID 5376707
4-(3,4-Dihydro-1H-isoquinolin-2-yl)-quinoline
CID 18326767
2-Isoquinolin-3-ylquinoline
CID 620696
1-(2-(1-Benzylpiperidin-4-yl)ethyl)isoquinoline
CID 9996767
2,6-Bis(2-pyridyl)-4-phenylpyridine
CID 4407216
2-Phenyl-5-[(5-phenyl-3-pyridinyl)methyl]pyridine
CID 73356736
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

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium(3+);bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)?
The IUPAC name of 1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium(3+);bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) (CID 58184658) is 1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium(3+);bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline).
What is the SMILES notation for 1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium(3+);bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)?
The canonical SMILES for 1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium(3+);bis(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.Fc1c[c-]c(-c2nccc3ccccc23)cc1.[Ir+3].
What is the InChIKey of 1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium(3+);bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)?
The InChIKey is WXDXMEGYGDUBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H9F3N.C15H9FN.Ir/c2*17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15;/h2*1-5,7-10H;1-5,7-10H;/q3*-1;+3.
What are the key properties of 1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium(3+);bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)?
1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium(3+);bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) has a molecular weight of 958.96 g/mol, XLogP of 13.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorobenzene-6-id-1-yl)isoquinoline;iridium(3+);bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) is sourced from PubChem (CID 58184658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).