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

C48H33F3IrN3 — CID 58983572

IUPACiridium(3+);bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
SMILESCc1c[c-]c(-c2nccc3ccccc23)cc1.Cc1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir+3]
InChIInChI=1S/C16H9F3N.2C16H12N.Ir/c17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;2*1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16;/h1-5,7-10H;2*2-8,10-11H,1H3;/q3*-1;+3
InChIKeyQMVFGWWUCYZVBV-UHFFFAOYSA-N
MW901.02 g/mol
LogP12.74
Rot. Bonds3

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

iridium(3+);bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline (PubChem CID 58983572) has the molecular formula C48H33F3IrN3 and a molecular weight of 901.02 g/mol. Its IUPAC name is iridium(3+);bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline.

Molecular Properties

Compound Nameiridium(3+);bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
PubChem CID58983572
Molecular FormulaC48H33F3IrN3
Molecular Weight901.02 g/mol
Exact Mass901.23
IUPAC Nameiridium(3+);bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
SMILESCc1c[c-]c(-c2nccc3ccccc23)cc1.Cc1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir+3]
InChIInChI=1S/C16H9F3N.2C16H12N.Ir/c17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;2*1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16;/h1-5,7-10H;2*2-8,10-11H,1H3;/q3*-1;+3
InChIKeyQMVFGWWUCYZVBV-UHFFFAOYSA-N
XLogP12.74
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.02
LogP ≤ 512.74
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

1-(2-(1-Benzylpiperidin-4-yl)ethyl)isoquinoline
CID 9996767
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
Qiemztyffiserp-uhfffaoysa-
CID 10508981
Hedaquinium Chloride
CID 20304
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
(8S)-N-(3-isoquinolylmethyl)-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 46888706
Quinlobelane
CID 46890995

Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The IUPAC name of iridium(3+);bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline (CID 58983572) is iridium(3+);bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline.
What is the SMILES notation for iridium(3+);bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The canonical SMILES for iridium(3+);bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline is Cc1c[c-]c(-c2nccc3ccccc23)cc1.Cc1c[c-]c(-c2nccc3ccccc23)cc1.FC(F)(F)c1c[c-]c(-c2nccc3ccccc23)cc1.[Ir+3].
What is the InChIKey of iridium(3+);bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
The InChIKey is QMVFGWWUCYZVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N.2C16H12N.Ir/c17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;2*1-12-6-8-14(9-7-12)16-15-5-3-2-4-13(15)10-11-17-16;/h1-5,7-10H;2*2-8,10-11H,1H3;/q3*-1;+3.
What are the key properties of iridium(3+);bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline?
iridium(3+);bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline has a molecular weight of 901.02 g/mol, XLogP of 12.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline is sourced from PubChem (CID 58983572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).