2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyrimidine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylquinoline;bis(1-phenylisoquinoline);2-phenylquinoline

C112H89Ir5N8O5-4 — CID 163539667

IUPAC2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyrimidine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylquinoline;bis(1-phenylisoquinoline);2-phenylquinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1cccc2nc(-c3[c-]cccc3)ccc12.Cc1cnc(-c2[c-]cc3c(c2)oc2ccccc23)nc1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C17H11N2O.C16H12N.3C15H10N.2C12H10N.2C5H8O2.5Ir/c1-11-9-18-17(19-10-11)12-6-7-14-13-4-2-3-5-15(13)20-16(14)8-12;1-12-6-5-9-16-14(12)10-11-15(17-16)13-7-3-2-4-8-13;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;2*1-4(6)3-5(2)7;;;;;/h2-5,7-10H,1H3;2-7,9-11H,1H3;2*1-7,9-11H;1-6,8-11H;2*2-7,9H,1H3;2*3,6H,1-2H3;;;;;/q7*-1;;;;;;;+3
InChIKeyRJHVKTKWKWSAPD-UHFFFAOYSA-N
MW2588.08 g/mol
LogP27.04
Rot. Bonds9

About 2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyrimidine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylquinoline;bis(1-phenylisoquinoline);2-phenylquinoline

2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyrimidine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylquinoline;bis(1-phenylisoquinoline);2-phenylquinoline (PubChem CID 163539667) has the molecular formula C112H89Ir5N8O5-4 and a molecular weight of 2588.08 g/mol. Its IUPAC name is 2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyrimidine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylquinoline;bis(1-phenylisoquinoline);2-phenylquinoline.

Molecular Properties

Compound Name2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyrimidine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylquinoline;bis(1-phenylisoquinoline);2-phenylquinoline
PubChem CID163539667
Molecular FormulaC112H89Ir5N8O5-4
Molecular Weight2588.08 g/mol
Exact Mass2590.51
IUPAC Name2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyrimidine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylquinoline;bis(1-phenylisoquinoline);2-phenylquinoline
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1cccc2nc(-c3[c-]cccc3)ccc12.Cc1cnc(-c2[c-]cc3c(c2)oc2ccccc23)nc1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C17H11N2O.C16H12N.3C15H10N.2C12H10N.2C5H8O2.5Ir/c1-11-9-18-17(19-10-11)12-6-7-14-13-4-2-3-5-15(13)20-16(14)8-12;1-12-6-5-9-16-14(12)10-11-15(17-16)13-7-3-2-4-8-13;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;2*1-4(6)3-5(2)7;;;;;/h2-5,7-10H,1H3;2-7,9-11H,1H3;2*1-7,9-11H;1-6,8-11H;2*2-7,9H,1H3;2*3,6H,1-2H3;;;;;/q7*-1;;;;;;;+3
InChIKeyRJHVKTKWKWSAPD-UHFFFAOYSA-N
XLogP27.04
TPSA190.86 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002588.08
LogP ≤ 527.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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'}

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Related Compounds

1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);5-methyl-2-phenylquinoline;2-phenyl-1H-naphthalen-1-ide;2-phenylpyridine
CID 160979873
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylquinoline)
CID 159707573
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;2-phenylquinoline
CID 161379115
4,5-dimethyl-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-phenylquinoline;2-phenyl-4-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine;2-phenyl-5-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)pyridine
CID 157152202
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
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxybenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
CID 159614547
(9,9-dimethyl-7-quinolin-2-yl-6H-fluoren-6-id-2-yl)-trimethylsilane;bis(4-hydroxypent-3-en-2-one);heptakis(iridium);bis(4-methyl-1-phenylisoquinoline);bis(1-phenylisoquinoline);bis(2-(phenylmethyl)pyridine);tetrakis(2-phenylpyridine)
CID 160870176
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
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
bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 160844460
bis(2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine);2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-4-methylquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);tris(5-methyl-2-phenylpyridine)
CID 160713127

Frequently Asked Questions

What is the IUPAC name of 2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyrimidine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylquinoline;bis(1-phenylisoquinoline);2-phenylquinoline?
The IUPAC name of 2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyrimidine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylquinoline;bis(1-phenylisoquinoline);2-phenylquinoline (CID 163539667) is 2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyrimidine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylquinoline;bis(1-phenylisoquinoline);2-phenylquinoline.
What is the SMILES notation for 2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyrimidine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylquinoline;bis(1-phenylisoquinoline);2-phenylquinoline?
The canonical SMILES for 2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyrimidine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylquinoline;bis(1-phenylisoquinoline);2-phenylquinoline is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1c[c-]c(-c2ccccn2)cc1.Cc1c[c-]c(-c2ccccn2)cc1.Cc1cccc2nc(-c3[c-]cccc3)ccc12.Cc1cnc(-c2[c-]cc3c(c2)oc2ccccc23)nc1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyrimidine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylquinoline;bis(1-phenylisoquinoline);2-phenylquinoline?
The InChIKey is RJHVKTKWKWSAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N2O.C16H12N.3C15H10N.2C12H10N.2C5H8O2.5Ir/c1-11-9-18-17(19-10-11)12-6-7-14-13-4-2-3-5-15(13)20-16(14)8-12;1-12-6-5-9-16-14(12)10-11-15(17-16)13-7-3-2-4-8-13;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;2*1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;2*1-4(6)3-5(2)7;;;;;/h2-5,7-10H,1H3;2-7,9-11H,1H3;2*1-7,9-11H;1-6,8-11H;2*2-7,9H,1H3;2*3,6H,1-2H3;;;;;/q7*-1;;;;;;;+3.
What are the key properties of 2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyrimidine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylquinoline;bis(1-phenylisoquinoline);2-phenylquinoline?
2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyrimidine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylquinoline;bis(1-phenylisoquinoline);2-phenylquinoline has a molecular weight of 2588.08 g/mol, XLogP of 27.04, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-dibenzofuran-2-id-3-yl)-5-methylpyrimidine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);iridium(3+);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylquinoline;bis(1-phenylisoquinoline);2-phenylquinoline is sourced from PubChem (CID 163539667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).