2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;3-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenyl-3H-pyrazol-2-ium;3-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-3H-pyrazol-2-ium;bis(3-[2,6-di(propan-2-yl)phenyl]-2-phenyl-3H-pyrazol-2-ium);4-hydroxypent-3-en-2-one;tris(iridium)

C122H130Ir3N9O4- — CID 159433939

IUPAC2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;3-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenyl-3H-pyrazol-2-ium;3-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-3H-pyrazol-2-ium;bis(3-[2,6-di(propan-2-yl)phenyl]-2-phenyl-3H-pyrazol-2-ium);4-hydroxypent-3-en-2-one;tris(iridium)
SMILESCC(=O)C=C(C)O.CC(C)c1cc(C(C)C)c2oc3ccccc3c2c1C1C=CN=[N+]1c1[c-]cccc1.CC(C)c1cc2c(oc3ccccc32)c(C(C)C)c1C1C=CN=[N+]1c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1C1C=CN=[N+]1c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1C1C=CN=[N+]1c1[c-]cccc1.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/2C27H26N2O.2C21H24N2.C21H22N.C5H8O2.3Ir/c1-17(2)21-16-22-20-12-8-9-13-24(20)30-27(22)25(18(3)4)26(21)23-14-15-28-29(23)19-10-6-5-7-11-19;1-17(2)21-16-22(18(3)4)27-26(20-12-8-9-13-24(20)30-27)25(21)23-14-15-28-29(23)19-10-6-5-7-11-19;2*1-15(2)18-11-8-12-19(16(3)4)21(18)20-13-14-22-23(20)17-9-6-5-7-10-17;1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;1-4(6)3-5(2)7;;;/h2*5-10,12-18,23H,1-4H3;2*5-9,11-16,20H,1-4H3;5-9,11-12,14H,10H2,1-4H3;3,6H,1-2H3;;;/q;;;;-1;;;;
InChIKeyRLIYCYKUVJEBMP-UHFFFAOYSA-N
MW2363.09 g/mol
LogP34.74
Rot. Bonds20

About 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;3-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenyl-3H-pyrazol-2-ium;3-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-3H-pyrazol-2-ium;bis(3-[2,6-di(propan-2-yl)phenyl]-2-phenyl-3H-pyrazol-2-ium);4-hydroxypent-3-en-2-one;tris(iridium)

2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;3-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenyl-3H-pyrazol-2-ium;3-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-3H-pyrazol-2-ium;bis(3-[2,6-di(propan-2-yl)phenyl]-2-phenyl-3H-pyrazol-2-ium);4-hydroxypent-3-en-2-one;tris(iridium) (PubChem CID 159433939) has the molecular formula C122H130Ir3N9O4- and a molecular weight of 2363.09 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;3-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenyl-3H-pyrazol-2-ium;3-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-3H-pyrazol-2-ium;bis(3-[2,6-di(propan-2-yl)phenyl]-2-phenyl-3H-pyrazol-2-ium);4-hydroxypent-3-en-2-one;tris(iridium).

Molecular Properties

Compound Name2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;3-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenyl-3H-pyrazol-2-ium;3-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-3H-pyrazol-2-ium;bis(3-[2,6-di(propan-2-yl)phenyl]-2-phenyl-3H-pyrazol-2-ium);4-hydroxypent-3-en-2-one;tris(iridium)
PubChem CID159433939
Molecular FormulaC122H130Ir3N9O4-
Molecular Weight2363.09 g/mol
Exact Mass2363.91
IUPAC Name2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;3-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenyl-3H-pyrazol-2-ium;3-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-3H-pyrazol-2-ium;bis(3-[2,6-di(propan-2-yl)phenyl]-2-phenyl-3H-pyrazol-2-ium);4-hydroxypent-3-en-2-one;tris(iridium)
SMILESCC(=O)C=C(C)O.CC(C)c1cc(C(C)C)c2oc3ccccc3c2c1C1C=CN=[N+]1c1[c-]cccc1.CC(C)c1cc2c(oc3ccccc32)c(C(C)C)c1C1C=CN=[N+]1c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1C1C=CN=[N+]1c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1C1C=CN=[N+]1c1[c-]cccc1.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.[Ir].[Ir].[Ir]
InChIInChI=1S/2C27H26N2O.2C21H24N2.C21H22N.C5H8O2.3Ir/c1-17(2)21-16-22-20-12-8-9-13-24(20)30-27(22)25(18(3)4)26(21)23-14-15-28-29(23)19-10-6-5-7-11-19;1-17(2)21-16-22(18(3)4)27-26(20-12-8-9-13-24(20)30-27)25(21)23-14-15-28-29(23)19-10-6-5-7-11-19;2*1-15(2)18-11-8-12-19(16(3)4)21(18)20-13-14-22-23(20)17-9-6-5-7-10-17;1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;1-4(6)3-5(2)7;;;/h2*5-10,12-18,23H,1-4H3;2*5-9,11-16,20H,1-4H3;5-9,11-12,14H,10H2,1-4H3;3,6H,1-2H3;;;/q;;;;-1;;;;
InChIKeyRLIYCYKUVJEBMP-UHFFFAOYSA-N
XLogP34.74
TPSA137.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms138
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002363.09
LogP ≤ 534.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;3-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenyl-3H-pyrazol-2-ium;3-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-3H-pyrazol-2-ium;bis(3-[2,6-di(propan-2-yl)phenyl]-2-phenyl-3H-pyrazol-2-ium);4-hydroxypent-3-en-2-one;tris(iridium) with MolForge

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Related Compounds

2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenylimidazole;1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;3-[2,6-di(propan-2-yl)phenyl]-7,8-dimethyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);4-hydroxypent-3-en-2-one;tris(iridium);methane;9-phenyl-2-[(9-phenyl-1H-carbazol-1-id-2-yl)oxy]-1H-carbazol-1-ide;platinum(4+)
CID 157471937
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenylimidazole;1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;3-[2,6-di(propan-2-yl)phenyl]-7,8-dimethyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);4-hydroxypent-3-en-2-one;tetrakis(iridium);2-methyl-8-(4-propan-2-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 158088855
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenylimidazole;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;4-hydroxypent-3-en-2-one;tetrakis(iridium);methane;2-methyl-8-[4-(4-propan-2-ylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 158092695
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;1'-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-1-[2,6-di(propan-2-yl)phenyl]-5,5'-spirobi[imidazo[2,1-a]isoindol-4-ium];4-hydroxypent-3-en-2-one;tetrakis(iridium);2-methyl-8-[4-(4-propan-2-ylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(2-phenylpyridine);2-phenyl-5-(trideuteriomethyl)pyridine
CID 162263734
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)-5-(2-methylpropyl)quinoline;1-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenylimidazole;3-[2,6-di(propan-2-yl)phenyl]-7,8-dimethyl-4-aza-1-azoniapentacyclo[13.2.1.04,17.05,10.011,16]octadeca-1(17),2,5(10),6,8,11,13,15-octaene;bis(1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole);4-hydroxypent-3-en-2-one;tetrakis(iridium);14-methyl-26-propan-2-yl-17-oxa-2,5-diazaheptacyclo[13.11.0.02,6.07,12.08,13.016,24.018,23]hexacosa-1(26),3,5,7(12),8(13),9,15,18,20,22,24-undecaene;2-methyl-8-[4-(4-propan-2-ylphenyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 157208009
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;diphenylphosphorylbenzene;iridium
CID 164702240
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
dicyclohexylphosphorylbenzene;2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;iridium
CID 164702307
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;6-fluoro-4-(2-methylpropyl)-2-phenylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);6-methyl-2-(3-methylbenzene-6-id-1-yl)-4-(4-methylphenyl)quinoline;6-methyl-2-(4-methylbenzene-6-id-1-yl)-4-(4-methylphenyl)quinoline
CID 158331007
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
2-(3,5-dimethylbenzene-6-id-1-yl)-1-methanidyl-5-(2-methylpropyl)naphthalene;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 168739600

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;3-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenyl-3H-pyrazol-2-ium;3-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-3H-pyrazol-2-ium;bis(3-[2,6-di(propan-2-yl)phenyl]-2-phenyl-3H-pyrazol-2-ium);4-hydroxypent-3-en-2-one;tris(iridium)?
The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;3-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenyl-3H-pyrazol-2-ium;3-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-3H-pyrazol-2-ium;bis(3-[2,6-di(propan-2-yl)phenyl]-2-phenyl-3H-pyrazol-2-ium);4-hydroxypent-3-en-2-one;tris(iridium) (CID 159433939) is 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;3-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenyl-3H-pyrazol-2-ium;3-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-3H-pyrazol-2-ium;bis(3-[2,6-di(propan-2-yl)phenyl]-2-phenyl-3H-pyrazol-2-ium);4-hydroxypent-3-en-2-one;tris(iridium).
What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;3-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenyl-3H-pyrazol-2-ium;3-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-3H-pyrazol-2-ium;bis(3-[2,6-di(propan-2-yl)phenyl]-2-phenyl-3H-pyrazol-2-ium);4-hydroxypent-3-en-2-one;tris(iridium)?
The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;3-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenyl-3H-pyrazol-2-ium;3-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-3H-pyrazol-2-ium;bis(3-[2,6-di(propan-2-yl)phenyl]-2-phenyl-3H-pyrazol-2-ium);4-hydroxypent-3-en-2-one;tris(iridium) is CC(=O)C=C(C)O.CC(C)c1cc(C(C)C)c2oc3ccccc3c2c1C1C=CN=[N+]1c1[c-]cccc1.CC(C)c1cc2c(oc3ccccc32)c(C(C)C)c1C1C=CN=[N+]1c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1C1C=CN=[N+]1c1[c-]cccc1.CC(C)c1cccc(C(C)C)c1C1C=CN=[N+]1c1[c-]cccc1.Cc1[c-]c(-c2ccc3c(CC(C)C)cccc3n2)cc(C)c1.[Ir].[Ir].[Ir].
What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;3-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenyl-3H-pyrazol-2-ium;3-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-3H-pyrazol-2-ium;bis(3-[2,6-di(propan-2-yl)phenyl]-2-phenyl-3H-pyrazol-2-ium);4-hydroxypent-3-en-2-one;tris(iridium)?
The InChIKey is RLIYCYKUVJEBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H26N2O.2C21H24N2.C21H22N.C5H8O2.3Ir/c1-17(2)21-16-22-20-12-8-9-13-24(20)30-27(22)25(18(3)4)26(21)23-14-15-28-29(23)19-10-6-5-7-11-19;1-17(2)21-16-22(18(3)4)27-26(20-12-8-9-13-24(20)30-27)25(21)23-14-15-28-29(23)19-10-6-5-7-11-19;2*1-15(2)18-11-8-12-19(16(3)4)21(18)20-13-14-22-23(20)17-9-6-5-7-10-17;1-14(2)10-17-6-5-7-21-19(17)8-9-20(22-21)18-12-15(3)11-16(4)13-18;1-4(6)3-5(2)7;;;/h2*5-10,12-18,23H,1-4H3;2*5-9,11-16,20H,1-4H3;5-9,11-12,14H,10H2,1-4H3;3,6H,1-2H3;;;/q;;;;-1;;;;.
What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;3-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenyl-3H-pyrazol-2-ium;3-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-3H-pyrazol-2-ium;bis(3-[2,6-di(propan-2-yl)phenyl]-2-phenyl-3H-pyrazol-2-ium);4-hydroxypent-3-en-2-one;tris(iridium)?
2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;3-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenyl-3H-pyrazol-2-ium;3-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-3H-pyrazol-2-ium;bis(3-[2,6-di(propan-2-yl)phenyl]-2-phenyl-3H-pyrazol-2-ium);4-hydroxypent-3-en-2-one;tris(iridium) has a molecular weight of 2363.09 g/mol, XLogP of 34.74, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethylbenzene-6-id-1-yl)-5-(2-methylpropyl)quinoline;3-[2,4-di(propan-2-yl)dibenzofuran-1-yl]-2-phenyl-3H-pyrazol-2-ium;3-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-3H-pyrazol-2-ium;bis(3-[2,6-di(propan-2-yl)phenyl]-2-phenyl-3H-pyrazol-2-ium);4-hydroxypent-3-en-2-one;tris(iridium) is sourced from PubChem (CID 159433939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).