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

C98H104Ir4N5O6-5 — CID 160931630

IUPAC2-(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
SMILESC.C.C.C.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3ccccc3n2)c(C)cc1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1c[c-]c(-c2ccc3ccccc3n2)c(C)c1.Cc1cc[c-]c(-c2ccc3ccccc3n2)c1C.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/4C17H14N.C11H8N.3C5H8O2.4CH4.4Ir/c1-12-6-5-8-15(13(12)2)17-11-10-14-7-3-4-9-16(14)18-17;1-12-7-9-15(13(2)11-12)17-10-8-14-5-3-4-6-16(14)18-17;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-12-7-8-13(2)15(11-12)17-10-9-14-5-3-4-6-16(14)18-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;;;;;;/h3-7,9-11H,1-2H3;3-8,10-11H,1-2H3;2*3-10H,1-2H3;1-6,8-9H;3*3,6H,1-2H3;4*1H4;;;;/q5*-1;;;;;;;;;;;
InChIKeyLJEACCYLQMCFNB-UHFFFAOYSA-N
MW2216.81 g/mol
LogP25.47
Rot. Bonds8

About 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

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 (PubChem CID 160931630) has the molecular formula C98H104Ir4N5O6-5 and a molecular weight of 2216.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID160931630
Molecular FormulaC98H104Ir4N5O6-5
Molecular Weight2216.81 g/mol
Exact Mass2218.65
IUPAC Name2-(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
SMILESC.C.C.C.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3ccccc3n2)c(C)cc1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1c[c-]c(-c2ccc3ccccc3n2)c(C)c1.Cc1cc[c-]c(-c2ccc3ccccc3n2)c1C.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/4C17H14N.C11H8N.3C5H8O2.4CH4.4Ir/c1-12-6-5-8-15(13(12)2)17-11-10-14-7-3-4-9-16(14)18-17;1-12-7-9-15(13(2)11-12)17-10-8-14-5-3-4-6-16(14)18-17;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-12-7-8-13(2)15(11-12)17-10-9-14-5-3-4-6-16(14)18-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;;;;;;/h3-7,9-11H,1-2H3;3-8,10-11H,1-2H3;2*3-10H,1-2H3;1-6,8-9H;3*3,6H,1-2H3;4*1H4;;;;/q5*-1;;;;;;;;;;;
InChIKeyLJEACCYLQMCFNB-UHFFFAOYSA-N
XLogP25.47
TPSA176.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002216.81
LogP ≤ 525.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-(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 with MolForge

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Related Compounds

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
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
2-(2,3-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;2-(3,4-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;5,7-dimethyl-2-(3-methylbenzene-6-id-1-yl)quinoline;5,7-dimethyl-2-(2,4,5-trimethylbenzene-6-id-1-yl)quinoline;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium)
CID 158450847
2-(3,5-dimethylbenzene-6-id-1-yl)-4,7-dimethylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-4-methylisoquinoline;[2-(3,5-dimethylbenzene-6-id-1-yl)quinolin-6-yl]-trimethylsilane;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);3-(3-methylbenzene-2-id-1-yl)isoquinoline;2-phenylpyridine
CID 161405069
2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;2-[3-(4-fluorophenyl)benzene-6-id-1-yl]-3,4-dimethylpyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-phenylbenzene-6-id-1-yl)-5-propan-2-ylpyridine;2-phenylpyridine
CID 158273404
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
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)-6-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162348
2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylisoquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-methylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;3,4-dimethyl-2,6-di(phenyl)pyridine;2-(2,3-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);iridium(3+);1-phenyl-N-[2-(phenylmethylideneamino)phenyl]methanimine;platinum(2+)
CID 162038884
[6-(4-tert-butylbenzene-6-id-1-yl)-3-pyridinyl]-phenylmethanone;2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;4-(4-fluorophenyl)-2-(4-methylbenzene-6-id-1-yl)quinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)-4-phenylquinoline;phenyl-(6-phenyl-3-pyridinyl)methanone;bis(2-phenylquinoline)
CID 162057448
2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tris(iridium);tris(pentane-2,4-dione);1-phenylisoquinoline;phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone
CID 160608161
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1[c-]c(-c2ccc3ccccc3n2)c(C)cc1.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.Cc1c[c-]c(-c2ccc3ccccc3n2)c(C)c1.Cc1cc[c-]c(-c2ccc3ccccc3n2)c1C.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 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?
The InChIKey is LJEACCYLQMCFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/4C17H14N.C11H8N.3C5H8O2.4CH4.4Ir/c1-12-6-5-8-15(13(12)2)17-11-10-14-7-3-4-9-16(14)18-17;1-12-7-9-15(13(2)11-12)17-10-8-14-5-3-4-6-16(14)18-17;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-12-7-8-13(2)15(11-12)17-10-9-14-5-3-4-6-16(14)18-17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;3*1-4(6)3-5(2)7;;;;;;;;/h3-7,9-11H,1-2H3;3-8,10-11H,1-2H3;2*3-10H,1-2H3;1-6,8-9H;3*3,6H,1-2H3;4*1H4;;;;/q5*-1;;;;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 2216.81 g/mol, XLogP of 25.47, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160931630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).