7-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);tris(2-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;tetrakis(iridium)

C138H178Ir4N4O8-4 — CID 158001291

IUPAC7-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);tris(2-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;tetrakis(iridium)
SMILESCC(C)C(=O)C=C(O)C(C)C.CC(C)CC(=O)C=C(O)CC(C)C.Cc1[c-]c(-c2ccc3ccc(C4CCCC4)cc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccc(CC(C)(C)C)cc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccc(CC(C)(C)C)cc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccc(CC(C)(C)C)cc3n2)cc(C)c1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C22H22N.3C22H24N.2C15H24O2.C11H20O2.C9H16O2.4Ir/c1-15-11-16(2)13-20(12-15)21-10-9-18-7-8-19(14-22(18)23-21)17-5-3-4-6-17;3*1-15-10-16(2)12-19(11-15)20-9-8-18-7-6-17(13-21(18)23-20)14-22(3,4)5;2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-8(2)5-10(12)7-11(13)6-9(3)4;1-6(2)8(10)5-9(11)7(3)4;;;;/h7-12,14,17H,3-6H2,1-2H3;3*6-11,13H,14H2,1-5H3;2*11-13,16H,1-10H2;7-9,12H,5-6H2,1-4H3;5-7,10H,1-4H3;;;;/q4*-1;;;;;;;;
InChIKeyAYDYSGSLUOUQSI-UHFFFAOYSA-N
MW2789.83 g/mol
LogP37.40
Rot. Bonds22

About 7-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);tris(2-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;tetrakis(iridium)

7-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);tris(2-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;tetrakis(iridium) (PubChem CID 158001291) has the molecular formula C138H178Ir4N4O8-4 and a molecular weight of 2789.83 g/mol. Its IUPAC name is 7-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);tris(2-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;tetrakis(iridium).

Molecular Properties

Compound Name7-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);tris(2-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;tetrakis(iridium)
PubChem CID158001291
Molecular FormulaC138H178Ir4N4O8-4
Molecular Weight2789.83 g/mol
Exact Mass2791.22
IUPAC Name7-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);tris(2-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;tetrakis(iridium)
SMILESCC(C)C(=O)C=C(O)C(C)C.CC(C)CC(=O)C=C(O)CC(C)C.Cc1[c-]c(-c2ccc3ccc(C4CCCC4)cc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccc(CC(C)(C)C)cc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccc(CC(C)(C)C)cc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccc(CC(C)(C)C)cc3n2)cc(C)c1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C22H22N.3C22H24N.2C15H24O2.C11H20O2.C9H16O2.4Ir/c1-15-11-16(2)13-20(12-15)21-10-9-18-7-8-19(14-22(18)23-21)17-5-3-4-6-17;3*1-15-10-16(2)12-19(11-15)20-9-8-18-7-6-17(13-21(18)23-20)14-22(3,4)5;2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-8(2)5-10(12)7-11(13)6-9(3)4;1-6(2)8(10)5-9(11)7(3)4;;;;/h7-12,14,17H,3-6H2,1-2H3;3*6-11,13H,14H2,1-5H3;2*11-13,16H,1-10H2;7-9,12H,5-6H2,1-4H3;5-7,10H,1-4H3;;;;/q4*-1;;;;;;;;
InChIKeyAYDYSGSLUOUQSI-UHFFFAOYSA-N
XLogP37.40
TPSA200.76 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms154
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002789.83
LogP ≤ 537.40
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'}

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Related Compounds

7-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;iridium;methane
CID 159707798
6-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;tris(2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium)
CID 161355238
(Z)-1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-5-propylquinoline;iridium
CID 154591164
6-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;3,7-diethyl-6-hydroxynon-5-en-4-one;bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tris(iridium)
CID 159827105
1,3-dicyclohexyl-3-hydroxy-2-methylprop-2-en-1-one;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;tetrakis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2,2-dimethylpropyl)quinoline);4-hydroxypent-3-en-2-one;tetrakis(iridium)
CID 163864719
1,3-dicyclopentyl-3-hydroxyprop-2-en-1-one;2-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-6-(4-methylcyclohexyl)quinoxaline;iridium;methane
CID 160681168
3,7-diethyl-6-hydroxynon-5-en-4-one;tetrakis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium)
CID 159893845
5,6-bis(1-bicyclo[2.2.1]heptanyl)-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 156655093
2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 155627665
[2-(3,5-dimethylbenzene-6-id-1-yl)-7-phenylquinolin-6-yl]-trimethylsilane;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 156675508
5-cyclohexyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(5-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline);7-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(3,7-diethyl-6-hydroxy-5-methylnon-5-en-4-one);3,7-diethyl-6-hydroxynon-5-en-4-one;4-hydroxypent-3-en-2-one;tetrakis(iridium)
CID 161049308
7-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;5-butan-2-yl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-butan-2-yl-3-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline;4-(1-cyclohexylethyl)-2-(3,5-diethylbenzene-6-id-1-yl)quinoline;1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one;3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;5-hydroxy-2,6-dimethylhept-4-en-3-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium)
CID 158315893

Frequently Asked Questions

What is the IUPAC name of 7-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);tris(2-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;tetrakis(iridium)?
The IUPAC name of 7-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);tris(2-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;tetrakis(iridium) (CID 158001291) is 7-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);tris(2-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;tetrakis(iridium).
What is the SMILES notation for 7-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);tris(2-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;tetrakis(iridium)?
The canonical SMILES for 7-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);tris(2-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;tetrakis(iridium) is CC(C)C(=O)C=C(O)C(C)C.CC(C)CC(=O)C=C(O)CC(C)C.Cc1[c-]c(-c2ccc3ccc(C4CCCC4)cc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccc(CC(C)(C)C)cc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccc(CC(C)(C)C)cc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccc(CC(C)(C)C)cc3n2)cc(C)c1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.O=C(C=C(O)C1CCCCC1)C1CCCCC1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 7-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);tris(2-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;tetrakis(iridium)?
The InChIKey is AYDYSGSLUOUQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N.3C22H24N.2C15H24O2.C11H20O2.C9H16O2.4Ir/c1-15-11-16(2)13-20(12-15)21-10-9-18-7-8-19(14-22(18)23-21)17-5-3-4-6-17;3*1-15-10-16(2)12-19(11-15)20-9-8-18-7-6-17(13-21(18)23-20)14-22(3,4)5;2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-8(2)5-10(12)7-11(13)6-9(3)4;1-6(2)8(10)5-9(11)7(3)4;;;;/h7-12,14,17H,3-6H2,1-2H3;3*6-11,13H,14H2,1-5H3;2*11-13,16H,1-10H2;7-9,12H,5-6H2,1-4H3;5-7,10H,1-4H3;;;;/q4*-1;;;;;;;;.
What are the key properties of 7-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);tris(2-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;tetrakis(iridium)?
7-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);tris(2-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;tetrakis(iridium) has a molecular weight of 2789.83 g/mol, XLogP of 37.40, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(1,3-dicyclohexyl-3-hydroxyprop-2-en-1-one);tris(2-(3,5-dimethylbenzene-6-id-1-yl)-7-(2,2-dimethylpropyl)quinoline);5-hydroxy-2,6-dimethylhept-4-en-3-one;6-hydroxy-2,8-dimethylnon-5-en-4-one;tetrakis(iridium) is sourced from PubChem (CID 158001291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).