2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine)

C89H104Ir4N4O6-4 — CID 160696340

IUPAC2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine)
SMILESCC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1ccc[c-]c1-c1ccccn1.Cc1ccc[c-]c1-c1ccccn1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C21H22N.C17H14N.2C12H10N.2C11H20O2.C5H8O2.4Ir/c1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;2*1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;2*1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(6)3-5(2)7;;;;/h5-9,11-12,14H,10H2,1-4H3;3-10H,1-2H3;2*2-6,8-9H,1H3;2*7,12H,1-6H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;
InChIKeyFXYBFQKRRCCHDX-UHFFFAOYSA-N
MW2094.70 g/mol
LogP22.76
Rot. Bonds9

About 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine)

2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine) (PubChem CID 160696340) has the molecular formula C89H104Ir4N4O6-4 and a molecular weight of 2094.70 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine).

Molecular Properties

Compound Name2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine)
PubChem CID160696340
Molecular FormulaC89H104Ir4N4O6-4
Molecular Weight2094.70 g/mol
Exact Mass2096.65
IUPAC Name2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine)
SMILESCC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1ccc[c-]c1-c1ccccn1.Cc1ccc[c-]c1-c1ccccn1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C21H22N.C17H14N.2C12H10N.2C11H20O2.C5H8O2.4Ir/c1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;2*1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;2*1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(6)3-5(2)7;;;;/h5-9,11-12,14H,10H2,1-4H3;3-10H,1-2H3;2*2-6,8-9H,1H3;2*7,12H,1-6H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;
InChIKeyFXYBFQKRRCCHDX-UHFFFAOYSA-N
XLogP22.76
TPSA163.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002094.70
LogP ≤ 522.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

Analyze 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine) with MolForge

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Related Compounds

2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);tris(2-(2-methylbenzene-6-id-1-yl)pyridine);bis(4-methyl-5-phenyl-2-phenylpyridine);4-methyl-2-phenylpyridine
CID 158805722
2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-(2,4-dimethylphenyl)-2-(3-methylbenzene-6-id-1-yl)pyridine;5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);4-hydroxy-3-phenylpent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium)
CID 161072573
tris(2-(3,5-dimethylbenzene-6-id-1-yl)-6-(4-methylphenyl)-4-(2-methylpropyl)quinoline);6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);5-phenyl-2-phenylpyridine;2-phenylpyridine
CID 157492358
bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);bis(2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline);tetrakis(iridium);3-phenylpent-2-ene-2,4-diol;2-phenylpyridine;2,2,6,6-tetramethylhept-3-ene-3,5-diol
CID 162285874
2-(2,3-dimethylbenzene-6-id-1-yl)quinoline;2-(2,4-dimethylbenzene-6-id-1-yl)quinoline;2-(2,5-dimethylbenzene-6-id-1-yl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);methane;2-phenylpyridine
CID 160931630
bis(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);6-methyl-2-(2-methylbenzene-6-id-1-yl)quinoline;6-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;6-methyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;6-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline
CID 161214040
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162314
3-chloro-6-phenylpyridazine;2-(2-fluorobenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)quinoline;2-phenylquinoline;(2-quinolin-2-ylbenzene-3-id-1-yl)methanol
CID 159957648
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;iridium
CID 176851411
2-(2,4-dimethylbenzene-6-id-1-yl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine
CID 161144340
tris(2-(3,5-dimethylbenzene-6-id-1-yl)-6-(4-methylphenyl)-4-(2-methylpropyl)quinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)-6-phenylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 163976504
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-methyl-2-(2-methylbenzene-6-id-1-yl)quinoline
CID 59348537

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine)?
The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine) (CID 160696340) is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine).
What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine)?
The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine) is CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1ccc[c-]c1-c1ccccn1.Cc1ccc[c-]c1-c1ccccn1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine)?
The InChIKey is FXYBFQKRRCCHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N.C17H14N.2C12H10N.2C11H20O2.C5H8O2.4Ir/c1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;2*1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;2*1-10(2,3)8(12)7-9(13)11(4,5)6;1-4(6)3-5(2)7;;;;/h5-9,11-12,14H,10H2,1-4H3;3-10H,1-2H3;2*2-6,8-9H,1H3;2*7,12H,1-6H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;.
What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine)?
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine) has a molecular weight of 2094.70 g/mol, XLogP of 22.76, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);bis(2-(2-methylbenzene-6-id-1-yl)pyridine) is sourced from PubChem (CID 160696340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).