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

C65H60Ir3N3O7-3 — CID 160608161

IUPAC2-(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
SMILESCC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(=O)CC(C)=O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.O=C(c1ccccc1)c1cc[c-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C18H12NO.C17H14N.C15H10N.3C5H8O2.3Ir/c20-18(14-7-2-1-3-8-14)16-10-6-9-15(13-16)17-11-4-5-12-19-17;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;3*1-4(6)3-5(2)7;;;/h1-8,10-13H;3-10H,1-2H3;1-7,9-11H;3*3H2,1-2H3;;;/q3*-1;;;;;;
InChIKeyXJGIDBHNRWFVLQ-UHFFFAOYSA-N
MW1571.86 g/mol
LogP13.46
Rot. Bonds11

About 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

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 (PubChem CID 160608161) has the molecular formula C65H60Ir3N3O7-3 and a molecular weight of 1571.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID160608161
Molecular FormulaC65H60Ir3N3O7-3
Molecular Weight1571.86 g/mol
Exact Mass1573.33
IUPAC Name2-(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
SMILESCC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(=O)CC(C)=O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.O=C(c1ccccc1)c1cc[c-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C18H12NO.C17H14N.C15H10N.3C5H8O2.3Ir/c20-18(14-7-2-1-3-8-14)16-10-6-9-15(13-16)17-11-4-5-12-19-17;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;3*1-4(6)3-5(2)7;;;/h1-8,10-13H;3-10H,1-2H3;1-7,9-11H;3*3H2,1-2H3;;;/q3*-1;;;;;;
InChIKeyXJGIDBHNRWFVLQ-UHFFFAOYSA-N
XLogP13.46
TPSA158.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001571.86
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 168745218
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
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
2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;[2-(3,5-dimethylbenzene-6-id-1-yl)quinolin-6-yl]-trimethylsilane;tris(iridium);3-methyl-2-phenylpyridine;bis(pent-2-ene-2,4-diol)
CID 162285824
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(3,5-dimethylbenzene-6-id-1-yl)-7-methylquinoline;2,3,7,8,12,13,17-heptaethyl-18-methylporphyrin;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);7-methyl-2-phenylquinoline;1-phenylisoquinoline;2-phenylquinoline;quinolin-8-ol
CID 162125592
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-(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
2-(3H-dibenzofuran-3-id-4-yl)pyridine;1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-phenylpyridine
CID 168745315
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)CC(C)=O.CC(=O)CC(C)=O.CC(=O)CC(C)=O.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.O=C(c1ccccc1)c1cc[c-]c(-c2ccccn2)c1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is XJGIDBHNRWFVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12NO.C17H14N.C15H10N.3C5H8O2.3Ir/c20-18(14-7-2-1-3-8-14)16-10-6-9-15(13-16)17-11-4-5-12-19-17;1-12-9-13(2)11-15(10-12)17-8-7-14-5-3-4-6-16(14)18-17;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;3*1-4(6)3-5(2)7;;;/h1-8,10-13H;3-10H,1-2H3;1-7,9-11H;3*3H2,1-2H3;;;/q3*-1;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1571.86 g/mol, XLogP of 13.46, 11 rotatable bonds, 0 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)quinoline;tris(iridium);tris(pentane-2,4-dione);1-phenylisoquinoline;phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone is sourced from PubChem (CID 160608161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).