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

C141H90F12Ir3N9 — CID 158117768

IUPACtris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(iridium(3+));tris(1-phenylisoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)
SMILESCc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.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].[Ir+3].[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/3C16H9F3N.3C16H11FN.3C15H10N.3Ir/c3*17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;3*1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;;;/h3*1-5,7-10H;3*2-5,7-10H,1H3;3*1-7,9-11H;;;/q9*-1;3*+3
InChIKeyOBTLPQQWEWYANW-UHFFFAOYSA-N
MW2714.96 g/mol
LogP37.71
Rot. Bonds9

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

tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(iridium(3+));tris(1-phenylisoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) (PubChem CID 158117768) has the molecular formula C141H90F12Ir3N9 and a molecular weight of 2714.96 g/mol. Its IUPAC name is tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(iridium(3+));tris(1-phenylisoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline).

Molecular Properties

Compound Nametris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(iridium(3+));tris(1-phenylisoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)
PubChem CID158117768
Molecular FormulaC141H90F12Ir3N9
Molecular Weight2714.96 g/mol
Exact Mass2715.60
IUPAC Nametris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(iridium(3+));tris(1-phenylisoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)
SMILESCc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.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].[Ir+3].[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/3C16H9F3N.3C16H11FN.3C15H10N.3Ir/c3*17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;3*1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;;;/h3*1-5,7-10H;3*2-5,7-10H,1H3;3*1-7,9-11H;;;/q9*-1;3*+3
InChIKeyOBTLPQQWEWYANW-UHFFFAOYSA-N
XLogP37.71
TPSA116.01 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms165
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002714.96
LogP ≤ 537.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);iridium
CID 170518286
Ru(II)(bpy)2(Mebpy-cyclam-Ni(II))
CID 16683889
Ru(II)(bpy)2(Mebpy-cyclam-Zn(II))
CID 16683890
Ru(II)(bpy)2(Mebpy-cyclam-Cu(II))
CID 16683891
Ru(II)(bpy)2(Mebpy-cyclam-Fe(III)-Cl2)
CID 16683892
Ru(II)(bpy)2(Mebpy-cyclam-Co(III)-Cl2)
CID 16683893
Manganese(2+);tris(2-pyridin-2-ylpyridine);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 139098886
Benzene;hexakis(2-[3,5-bis(trifluoromethyl)pyrrol-1-id-2-yl]pyridine);hexakis(copper(1+))
CID 139132391
Tetrakis(4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine);hexane;methanolate;bis(rhodium(3+));bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 139141108
Gross107 (Sudhakar)
CID 139174614
bis(1-[5-[3,5-bis(trifluoromethyl)phenyl]pyrrol-1-id-2-yl]-N,N-bis[[5-[3,5-bis(trifluoromethyl)phenyl]pyrrol-1-id-2-yl]methyl]methanamine);hexane;decakis(pyridine);bis(uranium(4+))
CID 168337712
Tetrazinc;platinum(2+);trifluoromethanesulfonate;tetrakis(5,10,15-triphenyl-20-pyridin-4-ylporphyrin-22,24-diide)
CID 24202529

Frequently Asked Questions

What is the IUPAC name of tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(iridium(3+));tris(1-phenylisoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)?
The IUPAC name of tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(iridium(3+));tris(1-phenylisoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) (CID 158117768) is tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(iridium(3+));tris(1-phenylisoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline).
What is the SMILES notation for tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(iridium(3+));tris(1-phenylisoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)?
The canonical SMILES for tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(iridium(3+));tris(1-phenylisoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) is Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.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].[Ir+3].[Ir+3].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(iridium(3+));tris(1-phenylisoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)?
The InChIKey is OBTLPQQWEWYANW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H9F3N.3C16H11FN.3C15H10N.3Ir/c3*17-16(18,19)13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-20-15;3*1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;;;/h3*1-5,7-10H;3*2-5,7-10H,1H3;3*1-7,9-11H;;;/q9*-1;3*+3.
What are the key properties of tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(iridium(3+));tris(1-phenylisoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline)?
tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(iridium(3+));tris(1-phenylisoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) has a molecular weight of 2714.96 g/mol, XLogP of 37.71, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(iridium(3+));tris(1-phenylisoquinoline);tris(1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline) is sourced from PubChem (CID 158117768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).