2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;4-(3,5-dimethylphenyl)-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine

C108H98Ir4N6O4-6 — CID 169428713

IUPAC2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;4-(3,5-dimethylphenyl)-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2cc(C)c3c(C)cccc3n2)cc(C)c1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(C)cc(-c2ccnc(-c3[c-]cccc3)c2)c1.Cc1ccc[c-]c1-c1ccccn1.Cc1cccnc1-c1[c-]cccc1.[2H]c1c([2H])c([2H])c(-c2cnc(-c3[c-]cccc3)cc2C)c([2H])c1[2H].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C19H18N.C19H16N.2C18H14N.2C12H10N.2C5H8O2.4Ir/c1-12-8-13(2)10-16(9-12)18-11-15(4)19-14(3)6-5-7-17(19)20-18;1-14-10-15(2)12-18(11-14)17-8-9-20-19(13-17)16-6-4-3-5-7-16;2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;2*1-4(6)3-5(2)7;;;;/h5-9,11H,1-4H3;3-6,8-13H,1-2H3;2*2-10,12-13H,1H3;2-6,8-9H,1H3;2-7,9H,1H3;2*3,6H,1-2H3;;;;/q6*-1;;;;;;/i;;2D,4D,5D,8D,9D;;;;;;;;;
InChIKeyQELFSFGCFPWLKQ-OEAOVVLHSA-N
MW2317.91 g/mol
LogP26.60
Rot. Bonds11

About 2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;4-(3,5-dimethylphenyl)-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine

2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;4-(3,5-dimethylphenyl)-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine (PubChem CID 169428713) has the molecular formula C108H98Ir4N6O4-6 and a molecular weight of 2317.91 g/mol. Its IUPAC name is 2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;4-(3,5-dimethylphenyl)-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine.

Molecular Properties

Compound Name2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;4-(3,5-dimethylphenyl)-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine
PubChem CID169428713
Molecular FormulaC108H98Ir4N6O4-6
Molecular Weight2317.91 g/mol
Exact Mass2319.65
IUPAC Name2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;4-(3,5-dimethylphenyl)-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2cc(C)c3c(C)cccc3n2)cc(C)c1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(C)cc(-c2ccnc(-c3[c-]cccc3)c2)c1.Cc1ccc[c-]c1-c1ccccn1.Cc1cccnc1-c1[c-]cccc1.[2H]c1c([2H])c([2H])c(-c2cnc(-c3[c-]cccc3)cc2C)c([2H])c1[2H].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C19H18N.C19H16N.2C18H14N.2C12H10N.2C5H8O2.4Ir/c1-12-8-13(2)10-16(9-12)18-11-15(4)19-14(3)6-5-7-17(19)20-18;1-14-10-15(2)12-18(11-14)17-8-9-20-19(13-17)16-6-4-3-5-7-16;2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;2*1-4(6)3-5(2)7;;;;/h5-9,11H,1-4H3;3-6,8-13H,1-2H3;2*2-10,12-13H,1H3;2-6,8-9H,1H3;2-7,9H,1H3;2*3,6H,1-2H3;;;;/q6*-1;;;;;;/i;;2D,4D,5D,8D,9D;;;;;;;;;
InChIKeyQELFSFGCFPWLKQ-OEAOVVLHSA-N
XLogP26.60
TPSA151.94 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002317.91
LogP ≤ 526.60
H-Bond Donors ≤ 52
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)-4,5-dimethylquinoline;4-(3,5-dimethylphenyl)-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine 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
4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine)
CID 161433319
5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;4-(2,4-dimethylphenyl)-2-phenylpyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-(3-methylphenyl)-2-phenylpyridine;4-(4-methylphenyl)-2-phenylpyridine
CID 161259321
2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59348531
2-(3,5-dimethylbenzene-6-id-1-yl)-4-(2-methylpropyl)quinoline;4-hydroxy-3-phenylpent-3-en-2-one;tetrakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);4-methyl-2-phenylpyridine;4-phenyl-2-phenylpyridine;bis(2-phenylpyridine)
CID 161188747
2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;pentakis(iridium);2-[3-(3-methylphenyl)benzene-6-id-1-yl]pyridine;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;3-methyl-2-pyridin-2-ylpyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 157363691
2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-fluoroquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)
CID 159229699
4-hydroxypent-3-en-2-one;tetrakis(iridium);4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-(6-phenyl-3-pyridinyl)benzonitrile
CID 157399670
5-(4-fluorophenyl)-4-methyl-2-phenylpyridine;tris(iridium);4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-phenylisoquinoline;2-phenylpyridine;pyridine-2-carboxylic acid
CID 161412074
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
pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2-methylphenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;4-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;bis(5-phenyl-2-phenylpyridine);tris(2-phenylpyridine)
CID 159371989
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-6-fluoro-7-methylquinoline;1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);bis(4-methyl-5-phenyl-2-phenylpyridine);tetrakis(2-phenylpyridine)
CID 161159552

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;4-(3,5-dimethylphenyl)-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine?
The IUPAC name of 2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;4-(3,5-dimethylphenyl)-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine (CID 169428713) is 2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;4-(3,5-dimethylphenyl)-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine.
What is the SMILES notation for 2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;4-(3,5-dimethylphenyl)-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine?
The canonical SMILES for 2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;4-(3,5-dimethylphenyl)-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2cc(C)c3c(C)cccc3n2)cc(C)c1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(C)cc(-c2ccnc(-c3[c-]cccc3)c2)c1.Cc1ccc[c-]c1-c1ccccn1.Cc1cccnc1-c1[c-]cccc1.[2H]c1c([2H])c([2H])c(-c2cnc(-c3[c-]cccc3)cc2C)c([2H])c1[2H].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;4-(3,5-dimethylphenyl)-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine?
The InChIKey is QELFSFGCFPWLKQ-OEAOVVLHSA-N. The full InChI is InChI=1S/C19H18N.C19H16N.2C18H14N.2C12H10N.2C5H8O2.4Ir/c1-12-8-13(2)10-16(9-12)18-11-15(4)19-14(3)6-5-7-17(19)20-18;1-14-10-15(2)12-18(11-14)17-8-9-20-19(13-17)16-6-4-3-5-7-16;2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-10-6-2-3-7-11(10)12-8-4-5-9-13-12;1-10-6-5-9-13-12(10)11-7-3-2-4-8-11;2*1-4(6)3-5(2)7;;;;/h5-9,11H,1-4H3;3-6,8-13H,1-2H3;2*2-10,12-13H,1H3;2-6,8-9H,1H3;2-7,9H,1H3;2*3,6H,1-2H3;;;;/q6*-1;;;;;;/i;;2D,4D,5D,8D,9D;;;;;;;;;.
What are the key properties of 2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;4-(3,5-dimethylphenyl)-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine?
2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;4-(3,5-dimethylphenyl)-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine has a molecular weight of 2317.91 g/mol, XLogP of 26.60, 11 rotatable bonds, 2 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)-4,5-dimethylquinoline;4-(3,5-dimethylphenyl)-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine is sourced from PubChem (CID 169428713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).