1-[4-fluoro-3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;7-fluoro-1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-7-methylisoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-8-(trifluoromethyl)isoquinoline;1-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium)

C138H128F8Ir5N5-5 — CID 157138530

IUPAC1-[4-fluoro-3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;7-fluoro-1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-7-methylisoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-8-(trifluoromethyl)isoquinoline;1-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium)
SMILESCCCCCCc1ccc(-c2cc(-c3nccc4ccccc34)[c-]cc2C(F)(F)F)cc1.CCCCCCc1ccc(-c2cc(-c3nccc4ccccc34)[c-]cc2F)cc1.CCCCCCc1ccc(-c2cc[c-]c(-c3nccc4ccc(C)cc34)c2)cc1.CCCCCCc1ccc(-c2cc[c-]c(-c3nccc4ccc(F)cc34)c2)cc1.CCCCCCc1ccc(-c2cc[c-]c(-c3nccc4cccc(C(F)(F)F)c34)c2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C28H25F3N.C28H28N.2C27H25FN.5Ir/c1-2-3-4-5-8-20-13-15-21(16-14-20)23-10-6-11-24(19-23)27-26-22(17-18-32-27)9-7-12-25(26)28(29,30)31;1-2-3-4-5-8-20-11-13-22(14-12-20)25-19-23(15-16-26(25)28(29,30)31)27-24-10-7-6-9-21(24)17-18-32-27;1-3-4-5-6-8-22-12-15-23(16-13-22)25-9-7-10-26(20-25)28-27-19-21(2)11-14-24(27)17-18-29-28;1-2-3-4-5-8-20-11-13-22(14-12-20)25-19-23(15-16-26(25)28)27-24-10-7-6-9-21(24)17-18-29-27;1-2-3-4-5-7-20-10-12-21(13-11-20)23-8-6-9-24(18-23)27-26-19-25(28)15-14-22(26)16-17-29-27;;;;;/h6-7,9-10,12-19H,2-5,8H2,1H3;6-7,9-14,16-19H,2-5,8H2,1H3;7,9,11-20H,3-6,8H2,1-2H3;6-7,9-14,16-19H,2-5,8H2,1H3;6,8,10-19H,2-5,7H2,1H3;;;;;/q5*-1;;;;;
InChIKeyUDJQZDWFFGJUCK-UHFFFAOYSA-N
MW2969.65 g/mol
LogP40.07
Rot. Bonds35

About 1-[4-fluoro-3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;7-fluoro-1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-7-methylisoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-8-(trifluoromethyl)isoquinoline;1-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium)

1-[4-fluoro-3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;7-fluoro-1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-7-methylisoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-8-(trifluoromethyl)isoquinoline;1-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium) (PubChem CID 157138530) has the molecular formula C138H128F8Ir5N5-5 and a molecular weight of 2969.65 g/mol. Its IUPAC name is 1-[4-fluoro-3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;7-fluoro-1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-7-methylisoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-8-(trifluoromethyl)isoquinoline;1-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium).

Molecular Properties

Compound Name1-[4-fluoro-3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;7-fluoro-1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-7-methylisoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-8-(trifluoromethyl)isoquinoline;1-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium)
PubChem CID157138530
Molecular FormulaC138H128F8Ir5N5-5
Molecular Weight2969.65 g/mol
Exact Mass2971.82
IUPAC Name1-[4-fluoro-3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;7-fluoro-1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-7-methylisoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-8-(trifluoromethyl)isoquinoline;1-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium)
SMILESCCCCCCc1ccc(-c2cc(-c3nccc4ccccc34)[c-]cc2C(F)(F)F)cc1.CCCCCCc1ccc(-c2cc(-c3nccc4ccccc34)[c-]cc2F)cc1.CCCCCCc1ccc(-c2cc[c-]c(-c3nccc4ccc(C)cc34)c2)cc1.CCCCCCc1ccc(-c2cc[c-]c(-c3nccc4ccc(F)cc34)c2)cc1.CCCCCCc1ccc(-c2cc[c-]c(-c3nccc4cccc(C(F)(F)F)c34)c2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C28H25F3N.C28H28N.2C27H25FN.5Ir/c1-2-3-4-5-8-20-13-15-21(16-14-20)23-10-6-11-24(19-23)27-26-22(17-18-32-27)9-7-12-25(26)28(29,30)31;1-2-3-4-5-8-20-11-13-22(14-12-20)25-19-23(15-16-26(25)28(29,30)31)27-24-10-7-6-9-21(24)17-18-32-27;1-3-4-5-6-8-22-12-15-23(16-13-22)25-9-7-10-26(20-25)28-27-19-21(2)11-14-24(27)17-18-29-28;1-2-3-4-5-8-20-11-13-22(14-12-20)25-19-23(15-16-26(25)28)27-24-10-7-6-9-21(24)17-18-29-27;1-2-3-4-5-7-20-10-12-21(13-11-20)23-8-6-9-24(18-23)27-26-19-25(28)15-14-22(26)16-17-29-27;;;;;/h6-7,9-10,12-19H,2-5,8H2,1H3;6-7,9-14,16-19H,2-5,8H2,1H3;7,9,11-20H,3-6,8H2,1-2H3;6-7,9-14,16-19H,2-5,8H2,1H3;6,8,10-19H,2-5,7H2,1H3;;;;;/q5*-1;;;;;
InChIKeyUDJQZDWFFGJUCK-UHFFFAOYSA-N
XLogP40.07
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms156
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002969.65
LogP ≤ 540.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-fluoro-3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;7-fluoro-1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-7-methylisoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-8-(trifluoromethyl)isoquinoline;1-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium) with MolForge

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Related Compounds

Tris(2-(4-n-hexylphenyl)quinoline))iridium(III)
CID 101136485
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
Gross107 (Sudhakar)
CID 139174614
6,6',6'',6'''-([1,1':3',1'':3'',1'''-Quaterphenyl]-2,2',2'',2'''-tetrayl)tetrakis(3-fluoropyridine)
CID 155908938
5-[4-(Trifluoromethyl)phenyl]benzo[f]quinoline
CID 168328056
CID 168352482
CID 168352482
Iridium(3+);tris(2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine)
CID 22184120
5-Fluoro-1-(4-methylbenzene-6-id-1-yl)isoquinoline;bis(5-fluoro-1-[4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline);iridium(3+)
CID 58184670
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
5-[3-[4-[9,10-Bis(6-fluoronaphthalen-2-yl)anthracen-2-yl]-3-pyridinyl]-4-pyridinyl]pyrido[4,3-b]indole
CID 58351467

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;7-fluoro-1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-7-methylisoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-8-(trifluoromethyl)isoquinoline;1-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium)?
The IUPAC name of 1-[4-fluoro-3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;7-fluoro-1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-7-methylisoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-8-(trifluoromethyl)isoquinoline;1-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium) (CID 157138530) is 1-[4-fluoro-3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;7-fluoro-1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-7-methylisoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-8-(trifluoromethyl)isoquinoline;1-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium).
What is the SMILES notation for 1-[4-fluoro-3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;7-fluoro-1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-7-methylisoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-8-(trifluoromethyl)isoquinoline;1-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium)?
The canonical SMILES for 1-[4-fluoro-3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;7-fluoro-1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-7-methylisoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-8-(trifluoromethyl)isoquinoline;1-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium) is CCCCCCc1ccc(-c2cc(-c3nccc4ccccc34)[c-]cc2C(F)(F)F)cc1.CCCCCCc1ccc(-c2cc(-c3nccc4ccccc34)[c-]cc2F)cc1.CCCCCCc1ccc(-c2cc[c-]c(-c3nccc4ccc(C)cc34)c2)cc1.CCCCCCc1ccc(-c2cc[c-]c(-c3nccc4ccc(F)cc34)c2)cc1.CCCCCCc1ccc(-c2cc[c-]c(-c3nccc4cccc(C(F)(F)F)c34)c2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 1-[4-fluoro-3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;7-fluoro-1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-7-methylisoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-8-(trifluoromethyl)isoquinoline;1-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium)?
The InChIKey is UDJQZDWFFGJUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H25F3N.C28H28N.2C27H25FN.5Ir/c1-2-3-4-5-8-20-13-15-21(16-14-20)23-10-6-11-24(19-23)27-26-22(17-18-32-27)9-7-12-25(26)28(29,30)31;1-2-3-4-5-8-20-11-13-22(14-12-20)25-19-23(15-16-26(25)28(29,30)31)27-24-10-7-6-9-21(24)17-18-32-27;1-3-4-5-6-8-22-12-15-23(16-13-22)25-9-7-10-26(20-25)28-27-19-21(2)11-14-24(27)17-18-29-28;1-2-3-4-5-8-20-11-13-22(14-12-20)25-19-23(15-16-26(25)28)27-24-10-7-6-9-21(24)17-18-29-27;1-2-3-4-5-7-20-10-12-21(13-11-20)23-8-6-9-24(18-23)27-26-19-25(28)15-14-22(26)16-17-29-27;;;;;/h6-7,9-10,12-19H,2-5,8H2,1H3;6-7,9-14,16-19H,2-5,8H2,1H3;7,9,11-20H,3-6,8H2,1-2H3;6-7,9-14,16-19H,2-5,8H2,1H3;6,8,10-19H,2-5,7H2,1H3;;;;;/q5*-1;;;;;.
What are the key properties of 1-[4-fluoro-3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;7-fluoro-1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-7-methylisoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-8-(trifluoromethyl)isoquinoline;1-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium)?
1-[4-fluoro-3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;7-fluoro-1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-7-methylisoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-8-(trifluoromethyl)isoquinoline;1-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium) has a molecular weight of 2969.65 g/mol, XLogP of 40.07, 35 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;7-fluoro-1-[3-(4-hexylphenyl)benzene-6-id-1-yl]isoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-7-methylisoquinoline;1-[3-(4-hexylphenyl)benzene-6-id-1-yl]-8-(trifluoromethyl)isoquinoline;1-[3-(4-hexylphenyl)-4-(trifluoromethyl)benzene-6-id-1-yl]isoquinoline;pentakis(iridium) is sourced from PubChem (CID 157138530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).