iridium;bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);4-[4-(trifluoromethyl)benzene-6-id-1-yl]-3H-isoquinolin-3-ide

C48H26F9IrN3-4 — CID 59987168

IUPACiridium;bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);4-[4-(trifluoromethyl)benzene-6-id-1-yl]-3H-isoquinolin-3-ide
SMILESFC(F)(F)c1c[c-]c(-c2[c-]ncc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir]
InChIInChI=1S/C16H8F3N.2C16H9F3N.Ir/c17-16(18,19)13-7-5-11(6-8-13)15-10-20-9-12-3-1-2-4-14(12)15;2*17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;/h1-5,7-9H;2*1-5,7-10H;/q-2;2*-1;
InChIKeyDSUGCXMTLUXHQC-UHFFFAOYSA-N
MW1007.96 g/mol
LogP13.96
Rot. Bonds3

About iridium;bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);4-[4-(trifluoromethyl)benzene-6-id-1-yl]-3H-isoquinolin-3-ide

iridium;bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);4-[4-(trifluoromethyl)benzene-6-id-1-yl]-3H-isoquinolin-3-ide (PubChem CID 59987168) has the molecular formula C48H26F9IrN3-4 and a molecular weight of 1007.96 g/mol. Its IUPAC name is iridium;bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);4-[4-(trifluoromethyl)benzene-6-id-1-yl]-3H-isoquinolin-3-ide.

Molecular Properties

Compound Nameiridium;bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);4-[4-(trifluoromethyl)benzene-6-id-1-yl]-3H-isoquinolin-3-ide
PubChem CID59987168
Molecular FormulaC48H26F9IrN3-4
Molecular Weight1007.96 g/mol
Exact Mass1008.16
IUPAC Nameiridium;bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);4-[4-(trifluoromethyl)benzene-6-id-1-yl]-3H-isoquinolin-3-ide
SMILESFC(F)(F)c1c[c-]c(-c2[c-]ncc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir]
InChIInChI=1S/C16H8F3N.2C16H9F3N.Ir/c17-16(18,19)13-7-5-11(6-8-13)15-10-20-9-12-3-1-2-4-14(12)15;2*17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;/h1-5,7-9H;2*1-5,7-10H;/q-2;2*-1;
InChIKeyDSUGCXMTLUXHQC-UHFFFAOYSA-N
XLogP13.96
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.96
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze iridium;bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);4-[4-(trifluoromethyl)benzene-6-id-1-yl]-3H-isoquinolin-3-ide 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
4-[2-(2,2-Dipyridin-3-ylethyl)phenyl]isoquinoline
CID 66829485
Qiemztyffiserp-uhfffaoysa-
CID 10508981

Frequently Asked Questions

What is the IUPAC name of iridium;bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);4-[4-(trifluoromethyl)benzene-6-id-1-yl]-3H-isoquinolin-3-ide?
The IUPAC name of iridium;bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);4-[4-(trifluoromethyl)benzene-6-id-1-yl]-3H-isoquinolin-3-ide (CID 59987168) is iridium;bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);4-[4-(trifluoromethyl)benzene-6-id-1-yl]-3H-isoquinolin-3-ide.
What is the SMILES notation for iridium;bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);4-[4-(trifluoromethyl)benzene-6-id-1-yl]-3H-isoquinolin-3-ide?
The canonical SMILES for iridium;bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);4-[4-(trifluoromethyl)benzene-6-id-1-yl]-3H-isoquinolin-3-ide is FC(F)(F)c1c[c-]c(-c2[c-]ncc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir].
What is the InChIKey of iridium;bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);4-[4-(trifluoromethyl)benzene-6-id-1-yl]-3H-isoquinolin-3-ide?
The InChIKey is DSUGCXMTLUXHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N.2C16H9F3N.Ir/c17-16(18,19)13-7-5-11(6-8-13)15-10-20-9-12-3-1-2-4-14(12)15;2*17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;/h1-5,7-9H;2*1-5,7-10H;/q-2;2*-1;.
What are the key properties of iridium;bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);4-[4-(trifluoromethyl)benzene-6-id-1-yl]-3H-isoquinolin-3-ide?
iridium;bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);4-[4-(trifluoromethyl)benzene-6-id-1-yl]-3H-isoquinolin-3-ide has a molecular weight of 1007.96 g/mol, XLogP of 13.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;bis(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);4-[4-(trifluoromethyl)benzene-6-id-1-yl]-3H-isoquinolin-3-ide is sourced from PubChem (CID 59987168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).