4-(3,5-dimethylbenzene-6-id-1-yl)-7-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;pentakis(iridium)

C174H201F7Ir5N5O10-5 — CID 158944728

IUPAC4-(3,5-dimethylbenzene-6-id-1-yl)-7-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;pentakis(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.CCC(C)(C)C(=O)C=C(O)C(C)(C)C.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCc1ccc2ccc3c(-c4[c-]c(C)cc(C)c4)nccc3c2c1.CCc1cccc2c1ccc1c(-c3[c-]c(C)cc(C)c3)nccc12.Cc1[c-]c(-c2nccc3c2ccc2c(C)cccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2cc(CC(F)(F)F)c(F)cc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2cc(CC(F)(F)F)ccc23)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C23H16F4N.C23H17F3N.2C23H20N.C22H18N.2C13H24O2.C12H22O2.2C11H20O2.5Ir/c1-13-7-14(2)9-16(8-13)22-19-4-3-15-10-17(12-23(25,26)27)21(24)11-20(15)18(19)5-6-28-22;1-14-9-15(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;1-4-17-6-5-7-20-19(17)8-9-22-21(20)10-11-24-23(22)18-13-15(2)12-16(3)14-18;1-14-11-15(2)13-17(12-14)22-21-8-7-18-16(3)5-4-6-19(18)20(21)9-10-23-22;2*1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;1-7-12(5,6)10(14)8-9(13)11(2,3)4;2*1-10(2,3)8(12)7-9(13)11(4,5)6;;;;;/h3-8,10-11H,12H2,1-2H3;3-10,12H,13H2,1-2H3;5-12,14H,4H2,1-3H3;5-13H,4H2,1-3H3;4-12H,1-3H3;2*9,14H,7-8H2,1-6H3;8,13H,7H2,1-6H3;2*7,12H,1-6H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyLBYGSLQSTNMMHD-UHFFFAOYSA-N
MW3616.62 g/mol
LogP48.53
Rot. Bonds24

About 4-(3,5-dimethylbenzene-6-id-1-yl)-7-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;pentakis(iridium)

4-(3,5-dimethylbenzene-6-id-1-yl)-7-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;pentakis(iridium) (PubChem CID 158944728) has the molecular formula C174H201F7Ir5N5O10-5 and a molecular weight of 3616.62 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzene-6-id-1-yl)-7-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;pentakis(iridium).

Molecular Properties

Compound Name4-(3,5-dimethylbenzene-6-id-1-yl)-7-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;pentakis(iridium)
PubChem CID158944728
Molecular FormulaC174H201F7Ir5N5O10-5
Molecular Weight3616.62 g/mol
Exact Mass3618.34
IUPAC Name4-(3,5-dimethylbenzene-6-id-1-yl)-7-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;pentakis(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.CCC(C)(C)C(=O)C=C(O)C(C)(C)C.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCc1ccc2ccc3c(-c4[c-]c(C)cc(C)c4)nccc3c2c1.CCc1cccc2c1ccc1c(-c3[c-]c(C)cc(C)c3)nccc12.Cc1[c-]c(-c2nccc3c2ccc2c(C)cccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2cc(CC(F)(F)F)c(F)cc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2cc(CC(F)(F)F)ccc23)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C23H16F4N.C23H17F3N.2C23H20N.C22H18N.2C13H24O2.C12H22O2.2C11H20O2.5Ir/c1-13-7-14(2)9-16(8-13)22-19-4-3-15-10-17(12-23(25,26)27)21(24)11-20(15)18(19)5-6-28-22;1-14-9-15(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;1-4-17-6-5-7-20-19(17)8-9-22-21(20)10-11-24-23(22)18-13-15(2)12-16(3)14-18;1-14-11-15(2)13-17(12-14)22-21-8-7-18-16(3)5-4-6-19(18)20(21)9-10-23-22;2*1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;1-7-12(5,6)10(14)8-9(13)11(2,3)4;2*1-10(2,3)8(12)7-9(13)11(4,5)6;;;;;/h3-8,10-11H,12H2,1-2H3;3-10,12H,13H2,1-2H3;5-12,14H,4H2,1-3H3;5-13H,4H2,1-3H3;4-12H,1-3H3;2*9,14H,7-8H2,1-6H3;8,13H,7H2,1-6H3;2*7,12H,1-6H3;;;;;/q5*-1;;;;;;;;;;
InChIKeyLBYGSLQSTNMMHD-UHFFFAOYSA-N
XLogP48.53
TPSA250.95 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms201
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003616.62
LogP ≤ 548.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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)-7-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;pentakis(iridium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-7-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;pentakis(iridium)?
The IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-7-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;pentakis(iridium) (CID 158944728) is 4-(3,5-dimethylbenzene-6-id-1-yl)-7-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;pentakis(iridium).
What is the SMILES notation for 4-(3,5-dimethylbenzene-6-id-1-yl)-7-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;pentakis(iridium)?
The canonical SMILES for 4-(3,5-dimethylbenzene-6-id-1-yl)-7-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;pentakis(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.CCC(C)(C)C(=O)C=C(O)C(C)(C)C.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCC(C)(C)C(=O)C=C(O)C(C)(C)CC.CCc1ccc2ccc3c(-c4[c-]c(C)cc(C)c4)nccc3c2c1.CCc1cccc2c1ccc1c(-c3[c-]c(C)cc(C)c3)nccc12.Cc1[c-]c(-c2nccc3c2ccc2c(C)cccc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2cc(CC(F)(F)F)c(F)cc23)cc(C)c1.Cc1[c-]c(-c2nccc3c2ccc2cc(CC(F)(F)F)ccc23)cc(C)c1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 4-(3,5-dimethylbenzene-6-id-1-yl)-7-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;pentakis(iridium)?
The InChIKey is LBYGSLQSTNMMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F4N.C23H17F3N.2C23H20N.C22H18N.2C13H24O2.C12H22O2.2C11H20O2.5Ir/c1-13-7-14(2)9-16(8-13)22-19-4-3-15-10-17(12-23(25,26)27)21(24)11-20(15)18(19)5-6-28-22;1-14-9-15(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;1-4-17-6-5-7-20-19(17)8-9-22-21(20)10-11-24-23(22)18-13-15(2)12-16(3)14-18;1-14-11-15(2)13-17(12-14)22-21-8-7-18-16(3)5-4-6-19(18)20(21)9-10-23-22;2*1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;1-7-12(5,6)10(14)8-9(13)11(2,3)4;2*1-10(2,3)8(12)7-9(13)11(4,5)6;;;;;/h3-8,10-11H,12H2,1-2H3;3-10,12H,13H2,1-2H3;5-12,14H,4H2,1-3H3;5-13H,4H2,1-3H3;4-12H,1-3H3;2*9,14H,7-8H2,1-6H3;8,13H,7H2,1-6H3;2*7,12H,1-6H3;;;;;/q5*-1;;;;;;;;;;.
What are the key properties of 4-(3,5-dimethylbenzene-6-id-1-yl)-7-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;pentakis(iridium)?
4-(3,5-dimethylbenzene-6-id-1-yl)-7-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;pentakis(iridium) has a molecular weight of 3616.62 g/mol, XLogP of 48.53, 24 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylbenzene-6-id-1-yl)-7-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-ethylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-7-methylbenzo[f]isoquinoline;4-(3,5-dimethylbenzene-6-id-1-yl)-8-(2,2,2-trifluoroethyl)benzo[f]isoquinoline;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);bis(6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one);6-hydroxy-3,3,7,7-tetramethyloct-5-en-4-one;pentakis(iridium) is sourced from PubChem (CID 158944728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).