tris(1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);tetrakis(iridium);tris(1-phenylisoquinoline)

C186H114F18Ir4N12-12 — CID 159090634

IUPACtris(1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);tetrakis(iridium);tris(1-phenylisoquinoline)
SMILESCc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Fc1c[c-]c(-c2nccc3ccccc23)cc1.Fc1c[c-]c(-c2nccc3ccccc23)cc1.Fc1c[c-]c(-c2nccc3ccccc23)cc1.Fc1cccc2c(-c3[c-]cc(C(F)(F)F)cc3)nccc12.Fc1cccc2c(-c3[c-]cc(C(F)(F)F)cc3)nccc12.Fc1cccc2c(-c3[c-]cc(C(F)(F)F)cc3)nccc12.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/3C16H8F4N.3C16H11FN.3C15H9FN.3C15H10N.4Ir/c3*17-14-3-1-2-13-12(14)8-9-21-15(13)10-4-6-11(7-5-10)16(18,19)20;3*1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;3*16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;;;;/h3*1-4,6-9H;3*2-5,7-10H,1H3;3*1-5,7-10H;3*1-7,9-11H;;;;/q12*-1;;;;
InChIKeyFMABFLNZTXFUNW-UHFFFAOYSA-N
MW3627.87 g/mol
LogP49.65
Rot. Bonds12

About tris(1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);tetrakis(iridium);tris(1-phenylisoquinoline)

tris(1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);tetrakis(iridium);tris(1-phenylisoquinoline) (PubChem CID 159090634) has the molecular formula C186H114F18Ir4N12-12 and a molecular weight of 3627.87 g/mol. Its IUPAC name is tris(1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);tetrakis(iridium);tris(1-phenylisoquinoline).

Molecular Properties

Compound Nametris(1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);tetrakis(iridium);tris(1-phenylisoquinoline)
PubChem CID159090634
Molecular FormulaC186H114F18Ir4N12-12
Molecular Weight3627.87 g/mol
Exact Mass3628.76
IUPAC Nametris(1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);tetrakis(iridium);tris(1-phenylisoquinoline)
SMILESCc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Fc1c[c-]c(-c2nccc3ccccc23)cc1.Fc1c[c-]c(-c2nccc3ccccc23)cc1.Fc1c[c-]c(-c2nccc3ccccc23)cc1.Fc1cccc2c(-c3[c-]cc(C(F)(F)F)cc3)nccc12.Fc1cccc2c(-c3[c-]cc(C(F)(F)F)cc3)nccc12.Fc1cccc2c(-c3[c-]cc(C(F)(F)F)cc3)nccc12.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/3C16H8F4N.3C16H11FN.3C15H9FN.3C15H10N.4Ir/c3*17-14-3-1-2-13-12(14)8-9-21-15(13)10-4-6-11(7-5-10)16(18,19)20;3*1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;3*16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;;;;/h3*1-4,6-9H;3*2-5,7-10H,1H3;3*1-5,7-10H;3*1-7,9-11H;;;;/q12*-1;;;;
InChIKeyFMABFLNZTXFUNW-UHFFFAOYSA-N
XLogP49.65
TPSA154.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms220
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003627.87
LogP ≤ 549.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tris(1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);tetrakis(iridium);tris(1-phenylisoquinoline) 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-fluorobenzene-6-id-1-yl)isoquinoline);tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);tetrakis(iridium);tris(1-phenylisoquinoline)?
The IUPAC name of tris(1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);tetrakis(iridium);tris(1-phenylisoquinoline) (CID 159090634) is tris(1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);tetrakis(iridium);tris(1-phenylisoquinoline).
What is the SMILES notation for tris(1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);tetrakis(iridium);tris(1-phenylisoquinoline)?
The canonical SMILES for tris(1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);tetrakis(iridium);tris(1-phenylisoquinoline) is Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Cc1cc(-c2nccc3ccccc23)[c-]cc1F.Fc1c[c-]c(-c2nccc3ccccc23)cc1.Fc1c[c-]c(-c2nccc3ccccc23)cc1.Fc1c[c-]c(-c2nccc3ccccc23)cc1.Fc1cccc2c(-c3[c-]cc(C(F)(F)F)cc3)nccc12.Fc1cccc2c(-c3[c-]cc(C(F)(F)F)cc3)nccc12.Fc1cccc2c(-c3[c-]cc(C(F)(F)F)cc3)nccc12.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of tris(1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);tetrakis(iridium);tris(1-phenylisoquinoline)?
The InChIKey is FMABFLNZTXFUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H8F4N.3C16H11FN.3C15H9FN.3C15H10N.4Ir/c3*17-14-3-1-2-13-12(14)8-9-21-15(13)10-4-6-11(7-5-10)16(18,19)20;3*1-11-10-13(6-7-15(11)17)16-14-5-3-2-4-12(14)8-9-18-16;3*16-13-7-5-12(6-8-13)15-14-4-2-1-3-11(14)9-10-17-15;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;;;;/h3*1-4,6-9H;3*2-5,7-10H,1H3;3*1-5,7-10H;3*1-7,9-11H;;;;/q12*-1;;;;.
What are the key properties of tris(1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);tetrakis(iridium);tris(1-phenylisoquinoline)?
tris(1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);tetrakis(iridium);tris(1-phenylisoquinoline) has a molecular weight of 3627.87 g/mol, XLogP of 49.65, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-(4-fluorobenzene-6-id-1-yl)isoquinoline);tris(1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline);tris(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);tetrakis(iridium);tris(1-phenylisoquinoline) is sourced from PubChem (CID 159090634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).