1-(3-butyl-4-fluorobenzene-6-id-1-yl)-4-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-5-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-7-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-8-fluoroisoquinoline;1-(4-hexylbenzene-6-id-1-yl)-7-methylisoquinoline;hexakis(iridium);1-(3-propylbenzene-6-id-1-yl)-8-(trifluoromethyl)isoquinoline

C117H103F11Ir6N6-6 — CID 157260767

IUPAC1-(3-butyl-4-fluorobenzene-6-id-1-yl)-4-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-5-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-7-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-8-fluoroisoquinoline;1-(4-hexylbenzene-6-id-1-yl)-7-methylisoquinoline;hexakis(iridium);1-(3-propylbenzene-6-id-1-yl)-8-(trifluoromethyl)isoquinoline
SMILESCCCCCCc1c[c-]c(-c2nccc3ccc(C)cc23)cc1.CCCCc1cc(-c2ncc(F)c3ccccc23)[c-]cc1F.CCCCc1cc(-c2nccc3c(F)cccc23)[c-]cc1F.CCCCc1cc(-c2nccc3ccc(F)cc23)[c-]cc1F.CCCCc1cc(-c2nccc3cccc(F)c23)[c-]cc1F.CCCc1cc[c-]c(-c2nccc3cccc(C(F)(F)F)c23)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C22H24N.C19H15F3N.4C19H16F2N.6Ir/c1-3-4-5-6-7-18-9-12-20(13-10-18)22-21-16-17(2)8-11-19(21)14-15-23-22;1-2-5-13-6-3-8-15(12-13)18-17-14(10-11-23-18)7-4-9-16(17)19(20,21)22;1-2-3-6-13-11-14(9-10-17(13)20)19-16-8-5-4-7-15(16)18(21)12-22-19;1-2-3-5-14-12-15(8-9-16(14)20)19-18-13(10-11-22-19)6-4-7-17(18)21;1-2-3-5-13-12-14(8-9-17(13)20)19-16-6-4-7-18(21)15(16)10-11-22-19;1-2-3-4-14-11-15(6-8-18(14)21)19-17-12-16(20)7-5-13(17)9-10-22-19;;;;;;/h8-12,14-16H,3-7H2,1-2H3;3-4,6-7,9-12H,2,5H2,1H3;4-5,7-8,10-12H,2-3,6H2,1H3;2*4,6-7,9-12H,2-3,5H2,1H3;5,7-12H,2-4H2,1H3;;;;;;/q6*-1;;;;;;
InChIKeyJAZPKNIZCNYYLX-UHFFFAOYSA-N
MW2955.43 g/mol
LogP33.08
Rot. Bonds25

About 1-(3-butyl-4-fluorobenzene-6-id-1-yl)-4-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-5-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-7-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-8-fluoroisoquinoline;1-(4-hexylbenzene-6-id-1-yl)-7-methylisoquinoline;hexakis(iridium);1-(3-propylbenzene-6-id-1-yl)-8-(trifluoromethyl)isoquinoline

1-(3-butyl-4-fluorobenzene-6-id-1-yl)-4-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-5-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-7-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-8-fluoroisoquinoline;1-(4-hexylbenzene-6-id-1-yl)-7-methylisoquinoline;hexakis(iridium);1-(3-propylbenzene-6-id-1-yl)-8-(trifluoromethyl)isoquinoline (PubChem CID 157260767) has the molecular formula C117H103F11Ir6N6-6 and a molecular weight of 2955.43 g/mol. Its IUPAC name is 1-(3-butyl-4-fluorobenzene-6-id-1-yl)-4-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-5-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-7-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-8-fluoroisoquinoline;1-(4-hexylbenzene-6-id-1-yl)-7-methylisoquinoline;hexakis(iridium);1-(3-propylbenzene-6-id-1-yl)-8-(trifluoromethyl)isoquinoline.

Molecular Properties

Compound Name1-(3-butyl-4-fluorobenzene-6-id-1-yl)-4-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-5-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-7-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-8-fluoroisoquinoline;1-(4-hexylbenzene-6-id-1-yl)-7-methylisoquinoline;hexakis(iridium);1-(3-propylbenzene-6-id-1-yl)-8-(trifluoromethyl)isoquinoline
PubChem CID157260767
Molecular FormulaC117H103F11Ir6N6-6
Molecular Weight2955.43 g/mol
Exact Mass2958.59
IUPAC Name1-(3-butyl-4-fluorobenzene-6-id-1-yl)-4-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-5-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-7-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-8-fluoroisoquinoline;1-(4-hexylbenzene-6-id-1-yl)-7-methylisoquinoline;hexakis(iridium);1-(3-propylbenzene-6-id-1-yl)-8-(trifluoromethyl)isoquinoline
SMILESCCCCCCc1c[c-]c(-c2nccc3ccc(C)cc23)cc1.CCCCc1cc(-c2ncc(F)c3ccccc23)[c-]cc1F.CCCCc1cc(-c2nccc3c(F)cccc23)[c-]cc1F.CCCCc1cc(-c2nccc3ccc(F)cc23)[c-]cc1F.CCCCc1cc(-c2nccc3cccc(F)c23)[c-]cc1F.CCCc1cc[c-]c(-c2nccc3cccc(C(F)(F)F)c23)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C22H24N.C19H15F3N.4C19H16F2N.6Ir/c1-3-4-5-6-7-18-9-12-20(13-10-18)22-21-16-17(2)8-11-19(21)14-15-23-22;1-2-5-13-6-3-8-15(12-13)18-17-14(10-11-23-18)7-4-9-16(17)19(20,21)22;1-2-3-6-13-11-14(9-10-17(13)20)19-16-8-5-4-7-15(16)18(21)12-22-19;1-2-3-5-14-12-15(8-9-16(14)20)19-18-13(10-11-22-19)6-4-7-17(18)21;1-2-3-5-13-12-14(8-9-17(13)20)19-16-6-4-7-18(21)15(16)10-11-22-19;1-2-3-4-14-11-15(6-8-18(14)21)19-17-12-16(20)7-5-13(17)9-10-22-19;;;;;;/h8-12,14-16H,3-7H2,1-2H3;3-4,6-7,9-12H,2,5H2,1H3;4-5,7-8,10-12H,2-3,6H2,1H3;2*4,6-7,9-12H,2-3,5H2,1H3;5,7-12H,2-4H2,1H3;;;;;;/q6*-1;;;;;;
InChIKeyJAZPKNIZCNYYLX-UHFFFAOYSA-N
XLogP33.08
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms140
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002955.43
LogP ≤ 533.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(3-butyl-4-fluorobenzene-6-id-1-yl)-4-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-5-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-7-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-8-fluoroisoquinoline;1-(4-hexylbenzene-6-id-1-yl)-7-methylisoquinoline;hexakis(iridium);1-(3-propylbenzene-6-id-1-yl)-8-(trifluoromethyl)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
Manganese(2+);tris(2-pyridin-2-ylpyridine);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 139098886
Tris(4,7-dimethyl-1,10-phenanthroline);ruthenium(2+);bis(tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide)
CID 139118151
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
Nickel(2+);bis(pentane);bis(quinolin-8-yl-[2-(trifluoromethyl)phenanthridin-4-yl]azanide)
CID 168341947
Bis(1-[3-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)phenyl]benzene-6-id-1-yl]isoquinoline);iridium(3+);1-(3-methylbenzene-6-id-1-yl)isoquinoline
CID 58233432
2-(2',7'-diphenylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine
CID 58793047
2-(2',7'-dinaphthalen-1-ylspiro[3,6-dihydro-1H-inden-6-ide-2,9'-fluorene]-5-yl)pyridine;iridium;2-phenyl-4,6-bis(trifluoromethyl)pyridine
CID 58793155
Iridium(3+);bis(1-(4-methylbenzene-6-id-1-yl)isoquinoline);1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline
CID 58983572

Frequently Asked Questions

What is the IUPAC name of 1-(3-butyl-4-fluorobenzene-6-id-1-yl)-4-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-5-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-7-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-8-fluoroisoquinoline;1-(4-hexylbenzene-6-id-1-yl)-7-methylisoquinoline;hexakis(iridium);1-(3-propylbenzene-6-id-1-yl)-8-(trifluoromethyl)isoquinoline?
The IUPAC name of 1-(3-butyl-4-fluorobenzene-6-id-1-yl)-4-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-5-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-7-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-8-fluoroisoquinoline;1-(4-hexylbenzene-6-id-1-yl)-7-methylisoquinoline;hexakis(iridium);1-(3-propylbenzene-6-id-1-yl)-8-(trifluoromethyl)isoquinoline (CID 157260767) is 1-(3-butyl-4-fluorobenzene-6-id-1-yl)-4-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-5-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-7-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-8-fluoroisoquinoline;1-(4-hexylbenzene-6-id-1-yl)-7-methylisoquinoline;hexakis(iridium);1-(3-propylbenzene-6-id-1-yl)-8-(trifluoromethyl)isoquinoline.
What is the SMILES notation for 1-(3-butyl-4-fluorobenzene-6-id-1-yl)-4-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-5-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-7-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-8-fluoroisoquinoline;1-(4-hexylbenzene-6-id-1-yl)-7-methylisoquinoline;hexakis(iridium);1-(3-propylbenzene-6-id-1-yl)-8-(trifluoromethyl)isoquinoline?
The canonical SMILES for 1-(3-butyl-4-fluorobenzene-6-id-1-yl)-4-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-5-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-7-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-8-fluoroisoquinoline;1-(4-hexylbenzene-6-id-1-yl)-7-methylisoquinoline;hexakis(iridium);1-(3-propylbenzene-6-id-1-yl)-8-(trifluoromethyl)isoquinoline is CCCCCCc1c[c-]c(-c2nccc3ccc(C)cc23)cc1.CCCCc1cc(-c2ncc(F)c3ccccc23)[c-]cc1F.CCCCc1cc(-c2nccc3c(F)cccc23)[c-]cc1F.CCCCc1cc(-c2nccc3ccc(F)cc23)[c-]cc1F.CCCCc1cc(-c2nccc3cccc(F)c23)[c-]cc1F.CCCc1cc[c-]c(-c2nccc3cccc(C(F)(F)F)c23)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 1-(3-butyl-4-fluorobenzene-6-id-1-yl)-4-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-5-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-7-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-8-fluoroisoquinoline;1-(4-hexylbenzene-6-id-1-yl)-7-methylisoquinoline;hexakis(iridium);1-(3-propylbenzene-6-id-1-yl)-8-(trifluoromethyl)isoquinoline?
The InChIKey is JAZPKNIZCNYYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N.C19H15F3N.4C19H16F2N.6Ir/c1-3-4-5-6-7-18-9-12-20(13-10-18)22-21-16-17(2)8-11-19(21)14-15-23-22;1-2-5-13-6-3-8-15(12-13)18-17-14(10-11-23-18)7-4-9-16(17)19(20,21)22;1-2-3-6-13-11-14(9-10-17(13)20)19-16-8-5-4-7-15(16)18(21)12-22-19;1-2-3-5-14-12-15(8-9-16(14)20)19-18-13(10-11-22-19)6-4-7-17(18)21;1-2-3-5-13-12-14(8-9-17(13)20)19-16-6-4-7-18(21)15(16)10-11-22-19;1-2-3-4-14-11-15(6-8-18(14)21)19-17-12-16(20)7-5-13(17)9-10-22-19;;;;;;/h8-12,14-16H,3-7H2,1-2H3;3-4,6-7,9-12H,2,5H2,1H3;4-5,7-8,10-12H,2-3,6H2,1H3;2*4,6-7,9-12H,2-3,5H2,1H3;5,7-12H,2-4H2,1H3;;;;;;/q6*-1;;;;;;.
What are the key properties of 1-(3-butyl-4-fluorobenzene-6-id-1-yl)-4-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-5-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-7-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-8-fluoroisoquinoline;1-(4-hexylbenzene-6-id-1-yl)-7-methylisoquinoline;hexakis(iridium);1-(3-propylbenzene-6-id-1-yl)-8-(trifluoromethyl)isoquinoline?
1-(3-butyl-4-fluorobenzene-6-id-1-yl)-4-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-5-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-7-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-8-fluoroisoquinoline;1-(4-hexylbenzene-6-id-1-yl)-7-methylisoquinoline;hexakis(iridium);1-(3-propylbenzene-6-id-1-yl)-8-(trifluoromethyl)isoquinoline has a molecular weight of 2955.43 g/mol, XLogP of 33.08, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butyl-4-fluorobenzene-6-id-1-yl)-4-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-5-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-7-fluoroisoquinoline;1-(3-butyl-4-fluorobenzene-6-id-1-yl)-8-fluoroisoquinoline;1-(4-hexylbenzene-6-id-1-yl)-7-methylisoquinoline;hexakis(iridium);1-(3-propylbenzene-6-id-1-yl)-8-(trifluoromethyl)isoquinoline is sourced from PubChem (CID 157260767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).