4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-5-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;tetrakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium)

C132H147F5Ir4N4O8-4 — CID 159762594

IUPAC4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-5-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;tetrakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium)
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CCc1ccc2ccc3c(-c4[c-]c(C)cc(C)c4)nccc3c2c1.Cc1[c-]c(-c2nccc3c2c(F)cc2ccccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2cc(F)c2ccccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2cc(CC(F)(F)F)ccc23)cc(C)c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C23H17F3N.C23H20N.2C21H15FN.4C11H20O2.4Ir/c1-14-9-15(2)11-18(10-14)22-21-6-4-17-12-16(13-23(24,25)26)3-5-19(17)20(21)7-8-27-22;1-4-17-5-6-18-7-8-21-20(22(18)14-17)9-10-24-23(21)19-12-15(2)11-16(3)13-19;1-13-9-14(2)11-15(10-13)21-19-12-20(22)18-6-4-3-5-16(18)17(19)7-8-23-21;1-13-9-14(2)11-16(10-13)21-20-18(7-8-23-21)17-6-4-3-5-15(17)12-19(20)22;4*1-10(2,3)8(12)7-9(13)11(4,5)6;;;;/h3-10,12H,13H2,1-2H3;5-12,14H,4H2,1-3H3;2*3-10,12H,1-2H3;4*7,12H,1-6H3;;;;/q4*-1;;;;;;;;
InChIKeyIUSTYSUDPUWUBC-UHFFFAOYSA-N
MW2781.51 g/mol
LogP36.18
Rot. Bonds10

About 4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-5-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;tetrakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium)

4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-5-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;tetrakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium) (PubChem CID 159762594) has the molecular formula C132H147F5Ir4N4O8-4 and a molecular weight of 2781.51 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-5-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;tetrakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium).

Molecular Properties

Compound Name4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-5-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;tetrakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium)
PubChem CID159762594
Molecular FormulaC132H147F5Ir4N4O8-4
Molecular Weight2781.51 g/mol
Exact Mass2782.97
IUPAC Name4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-5-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;tetrakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium)
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CCc1ccc2ccc3c(-c4[c-]c(C)cc(C)c4)nccc3c2c1.Cc1[c-]c(-c2nccc3c2c(F)cc2ccccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2cc(F)c2ccccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2cc(CC(F)(F)F)ccc23)cc(C)c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C23H17F3N.C23H20N.2C21H15FN.4C11H20O2.4Ir/c1-14-9-15(2)11-18(10-14)22-21-6-4-17-12-16(13-23(24,25)26)3-5-19(17)20(21)7-8-27-22;1-4-17-5-6-18-7-8-21-20(22(18)14-17)9-10-24-23(21)19-12-15(2)11-16(3)13-19;1-13-9-14(2)11-15(10-13)21-19-12-20(22)18-6-4-3-5-16(18)17(19)7-8-23-21;1-13-9-14(2)11-16(10-13)21-20-18(7-8-23-21)17-6-4-3-5-15(17)12-19(20)22;4*1-10(2,3)8(12)7-9(13)11(4,5)6;;;;/h3-10,12H,13H2,1-2H3;5-12,14H,4H2,1-3H3;2*3-10,12H,1-2H3;4*7,12H,1-6H3;;;;/q4*-1;;;;;;;;
InChIKeyIUSTYSUDPUWUBC-UHFFFAOYSA-N
XLogP36.18
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002781.51
LogP ≤ 536.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-5-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;tetrakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium) with MolForge

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Related Compounds

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 153474937
4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 153474943
4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153474955
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-13-(3,3,3-trifluoro-2,2-dimethylpropyl)-4,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene;iridium
CID 153502207
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;5-(3,5-dimethylbenzene-6-id-1-yl)-17-(3,3,3-trifluoro-2,2-dimethylpropyl)-4,16-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6,8,10(20),11(19),12,14,16-decaene;iridium
CID 153502216
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 154589437
4-(3,5-dimethylbenzene-6-id-1-yl)-9-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589467
8-(1-cyclopentylethyl)-4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589533
4-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589548
4-(3,5-dimethylbenzene-6-id-1-yl)-8-propan-2-yl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589552
4-(3,5-dimethylbenzene-6-id-1-yl)-7-methyl-9-(trifluoromethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589557
4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;iridium
CID 155619389

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-5-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;tetrakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium)?
The IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-5-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;tetrakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium) (CID 159762594) is 4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-5-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;tetrakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium).
What is the SMILES notation for 4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-5-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;tetrakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium)?
The canonical SMILES for 4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-5-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;tetrakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium) is CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CCc1ccc2ccc3c(-c4[c-]c(C)cc(C)c4)nccc3c2c1.Cc1[c-]c(-c2nccc3c2c(F)cc2ccccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2cc(F)c2ccccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2cc(CC(F)(F)F)ccc23)cc(C)c1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-5-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;tetrakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium)?
The InChIKey is IUSTYSUDPUWUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N.C23H20N.2C21H15FN.4C11H20O2.4Ir/c1-14-9-15(2)11-18(10-14)22-21-6-4-17-12-16(13-23(24,25)26)3-5-19(17)20(21)7-8-27-22;1-4-17-5-6-18-7-8-21-20(22(18)14-17)9-10-24-23(21)19-12-15(2)11-16(3)13-19;1-13-9-14(2)11-15(10-13)21-19-12-20(22)18-6-4-3-5-16(18)17(19)7-8-23-21;1-13-9-14(2)11-16(10-13)21-20-18(7-8-23-21)17-6-4-3-5-15(17)12-19(20)22;4*1-10(2,3)8(12)7-9(13)11(4,5)6;;;;/h3-10,12H,13H2,1-2H3;5-12,14H,4H2,1-3H3;2*3-10,12H,1-2H3;4*7,12H,1-6H3;;;;/q4*-1;;;;;;;;.
What are the key properties of 4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-5-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;tetrakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium)?
4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-5-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;tetrakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium) has a molecular weight of 2781.51 g/mol, XLogP of 36.18, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-5-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;tetrakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium) is sourced from PubChem (CID 159762594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).