tris(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline;2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-phenylpent-2-ene-2,4-diol

C113H136Ir4N4O8-4 — CID 162285870

IUPACtris(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline;2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-phenylpent-2-ene-2,4-diol
SMILESCC(=O)C=C(C)O.CC(C)C(O)=CC(O)C(C)C.CC(C)CC(O)=CC(O)CC(C)C.CC(O)=C(c1ccccc1)C(C)O.CCc1cccc2nc(-c3[c-]c(C)cc(C)c3)ccc12.CCc1cccc2nc(-c3[c-]c(C)cc(C)c3)ccc12.CCc1cccc2nc(-c3[c-]c(C)cc(C)c3)ccc12.Cc1[c-]c(-c2ccc3c(C(C)C)cccc3n2)cc(C)c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C20H20N.3C19H18N.C11H14O2.C11H22O2.C9H18O2.C5H8O2.4Ir/c1-13(2)17-6-5-7-20-18(17)8-9-19(21-20)16-11-14(3)10-15(4)12-16;3*1-4-15-6-5-7-19-17(15)8-9-18(20-19)16-11-13(2)10-14(3)12-16;1-8(12)11(9(2)13)10-6-4-3-5-7-10;1-8(2)5-10(12)7-11(13)6-9(3)4;1-6(2)8(10)5-9(11)7(3)4;1-4(6)3-5(2)7;;;;/h5-11,13H,1-4H3;3*5-11H,4H2,1-3H3;3-8,12-13H,1-2H3;7-10,12-13H,5-6H2,1-4H3;5-8,10-11H,1-4H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyCRFMAFASNHKIHQ-UHFFFAOYSA-N
MW2447.22 g/mol
LogP28.45
Rot. Bonds19

About tris(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline;2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-phenylpent-2-ene-2,4-diol

tris(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline;2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-phenylpent-2-ene-2,4-diol (PubChem CID 162285870) has the molecular formula C113H136Ir4N4O8-4 and a molecular weight of 2447.22 g/mol. Its IUPAC name is tris(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline;2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-phenylpent-2-ene-2,4-diol.

Molecular Properties

Compound Nametris(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline;2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-phenylpent-2-ene-2,4-diol
PubChem CID162285870
Molecular FormulaC113H136Ir4N4O8-4
Molecular Weight2447.22 g/mol
Exact Mass2448.89
IUPAC Nametris(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline;2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-phenylpent-2-ene-2,4-diol
SMILESCC(=O)C=C(C)O.CC(C)C(O)=CC(O)C(C)C.CC(C)CC(O)=CC(O)CC(C)C.CC(O)=C(c1ccccc1)C(C)O.CCc1cccc2nc(-c3[c-]c(C)cc(C)c3)ccc12.CCc1cccc2nc(-c3[c-]c(C)cc(C)c3)ccc12.CCc1cccc2nc(-c3[c-]c(C)cc(C)c3)ccc12.Cc1[c-]c(-c2ccc3c(C(C)C)cccc3n2)cc(C)c1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C20H20N.3C19H18N.C11H14O2.C11H22O2.C9H18O2.C5H8O2.4Ir/c1-13(2)17-6-5-7-20-18(17)8-9-19(21-20)16-11-14(3)10-15(4)12-16;3*1-4-15-6-5-7-19-17(15)8-9-18(20-19)16-11-13(2)10-14(3)12-16;1-8(12)11(9(2)13)10-6-4-3-5-7-10;1-8(2)5-10(12)7-11(13)6-9(3)4;1-6(2)8(10)5-9(11)7(3)4;1-4(6)3-5(2)7;;;;/h5-11,13H,1-4H3;3*5-11H,4H2,1-3H3;3-8,12-13H,1-2H3;7-10,12-13H,5-6H2,1-4H3;5-8,10-11H,1-4H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyCRFMAFASNHKIHQ-UHFFFAOYSA-N
XLogP28.45
TPSA210.24 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002447.22
LogP ≤ 528.45
H-Bond Donors ≤ 57
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'}

Analyze tris(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline;2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-phenylpent-2-ene-2,4-diol with MolForge

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Related Compounds

tris(5-tert-butyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline);2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;tris(iridium);pent-2-ene-2,4-diol
CID 162285860
bis(2,6-dimethylhept-3-ene-3,5-diol);2,8-dimethylnon-4-ene-4,6-diol;tetrakis(iridium);bis(5-(2-methylpropyl)-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline);pent-2-ene-2,4-diol;bis(5-propan-2-yl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline)
CID 162285075
2-(3,5-dimethylbenzene-6-id-1-yl)-5,6-bis(2-methylpropyl)quinoline;tris(2-(3,5-dimethylbenzene-6-id-1-yl)-5,6-di(propan-2-yl)quinoline);bis(2,6-dimethylhept-3-ene-3,5-diol);2,8-dimethylnon-4-ene-4,6-diol;tetrakis(iridium);pent-2-ene-2,4-diol
CID 162285853
2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;8-(2,6-dimethylphenyl)-2,4-dimethyl-5,6-dihydro-1H-benzo[c]acridin-1-ide;tris(8-ethyl-2,4-dimethyl-5,6-dihydro-1H-benzo[c]acridin-1-ide);tetrakis(iridium);pent-2-ene-2,4-diol;3-phenylpent-2-ene-2,4-diol
CID 162285943
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
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
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
2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline;4-hydroxypentan-2-one;iridium
CID 154623395
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-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162314
2-(3,5-dimethylbenzene-6-id-1-yl)-6-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162348
2-(3,5-dimethylbenzene-6-id-1-yl)-4-phenylquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 155627665

Frequently Asked Questions

What is the IUPAC name of tris(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline;2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-phenylpent-2-ene-2,4-diol?
The IUPAC name of tris(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline;2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-phenylpent-2-ene-2,4-diol (CID 162285870) is tris(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline;2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-phenylpent-2-ene-2,4-diol.
What is the SMILES notation for tris(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline;2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-phenylpent-2-ene-2,4-diol?
The canonical SMILES for tris(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline;2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-phenylpent-2-ene-2,4-diol is CC(=O)C=C(C)O.CC(C)C(O)=CC(O)C(C)C.CC(C)CC(O)=CC(O)CC(C)C.CC(O)=C(c1ccccc1)C(C)O.CCc1cccc2nc(-c3[c-]c(C)cc(C)c3)ccc12.CCc1cccc2nc(-c3[c-]c(C)cc(C)c3)ccc12.CCc1cccc2nc(-c3[c-]c(C)cc(C)c3)ccc12.Cc1[c-]c(-c2ccc3c(C(C)C)cccc3n2)cc(C)c1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of tris(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline;2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-phenylpent-2-ene-2,4-diol?
The InChIKey is CRFMAFASNHKIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N.3C19H18N.C11H14O2.C11H22O2.C9H18O2.C5H8O2.4Ir/c1-13(2)17-6-5-7-20-18(17)8-9-19(21-20)16-11-14(3)10-15(4)12-16;3*1-4-15-6-5-7-19-17(15)8-9-18(20-19)16-11-13(2)10-14(3)12-16;1-8(12)11(9(2)13)10-6-4-3-5-7-10;1-8(2)5-10(12)7-11(13)6-9(3)4;1-6(2)8(10)5-9(11)7(3)4;1-4(6)3-5(2)7;;;;/h5-11,13H,1-4H3;3*5-11H,4H2,1-3H3;3-8,12-13H,1-2H3;7-10,12-13H,5-6H2,1-4H3;5-8,10-11H,1-4H3;3,6H,1-2H3;;;;/q4*-1;;;;;;;;.
What are the key properties of tris(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline;2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-phenylpent-2-ene-2,4-diol?
tris(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline;2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-phenylpent-2-ene-2,4-diol has a molecular weight of 2447.22 g/mol, XLogP of 28.45, 19 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(3,5-dimethylbenzene-6-id-1-yl)-5-ethylquinoline);2-(3,5-dimethylbenzene-6-id-1-yl)-5-propan-2-ylquinoline;2,6-dimethylhept-3-ene-3,5-diol;2,8-dimethylnon-4-ene-4,6-diol;4-hydroxypent-3-en-2-one;tetrakis(iridium);3-phenylpent-2-ene-2,4-diol is sourced from PubChem (CID 162285870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).