bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(iridium);1-phenylisoquinoline;2-phenylpyridine

C54H50Ir2N2O4-2 — CID 158073617

IUPACbis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(iridium);1-phenylisoquinoline;2-phenylpyridine
SMILESC=Cc1ccc(CCC(O)=CC(C)=O)cc1.C=Cc1ccc(CCC(O)=CC(C)=O)cc1.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.2C14H16O2.C11H8N.2Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-3-12-4-6-13(7-5-12)8-9-14(16)10-11(2)15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h1-7,9-11H;2*3-7,10,16H,1,8-9H2,2H3;1-6,8-9H;;/q-1;;;-1;;
InChIKeySKGFGZSLXGOTMS-UHFFFAOYSA-N
MW1175.44 g/mol
LogP12.83
Rot. Bonds12

About bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(iridium);1-phenylisoquinoline;2-phenylpyridine

bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(iridium);1-phenylisoquinoline;2-phenylpyridine (PubChem CID 158073617) has the molecular formula C54H50Ir2N2O4-2 and a molecular weight of 1175.44 g/mol. Its IUPAC name is bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(iridium);1-phenylisoquinoline;2-phenylpyridine.

Molecular Properties

Compound Namebis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(iridium);1-phenylisoquinoline;2-phenylpyridine
PubChem CID158073617
Molecular FormulaC54H50Ir2N2O4-2
Molecular Weight1175.44 g/mol
Exact Mass1176.30
IUPAC Namebis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(iridium);1-phenylisoquinoline;2-phenylpyridine
SMILESC=Cc1ccc(CCC(O)=CC(C)=O)cc1.C=Cc1ccc(CCC(O)=CC(C)=O)cc1.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.2C14H16O2.C11H8N.2Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-3-12-4-6-13(7-5-12)8-9-14(16)10-11(2)15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h1-7,9-11H;2*3-7,10,16H,1,8-9H2,2H3;1-6,8-9H;;/q-1;;;-1;;
InChIKeySKGFGZSLXGOTMS-UHFFFAOYSA-N
XLogP12.83
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001175.44
LogP ≤ 512.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-bromobenzene-6-id-1-yl)isoquinoline;2-(3-bromobenzene-6-id-1-yl)pyridine;bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);1-phenylisoquinoline;2-phenylpyridine
CID 162087180
bis(1-(4-ethylbenzene-6-id-1-yl)isoquinoline);bis(4-hydroxypent-3-en-2-one);bis(iridium);bis(2-phenylpyridine)
CID 159880437
(Z)-1-[4-(4-ethenylphenyl)phenyl]-3-hydroxybut-2-en-1-one;iridium;1-phenylisoquinoline
CID 162506224
6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 147243920
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
bis(2-(9,9-dimethylfluoren-2-yl)-7-ethyl-9,9-dimethylfluorene);4-hydroxypent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 159758590
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;2-phenylquinoline
CID 161379115
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
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
(Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
CID 59815313

Frequently Asked Questions

What is the IUPAC name of bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(iridium);1-phenylisoquinoline;2-phenylpyridine?
The IUPAC name of bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(iridium);1-phenylisoquinoline;2-phenylpyridine (CID 158073617) is bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(iridium);1-phenylisoquinoline;2-phenylpyridine.
What is the SMILES notation for bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(iridium);1-phenylisoquinoline;2-phenylpyridine?
The canonical SMILES for bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(iridium);1-phenylisoquinoline;2-phenylpyridine is C=Cc1ccc(CCC(O)=CC(C)=O)cc1.C=Cc1ccc(CCC(O)=CC(C)=O)cc1.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(iridium);1-phenylisoquinoline;2-phenylpyridine?
The InChIKey is SKGFGZSLXGOTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.2C14H16O2.C11H8N.2Ir/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;2*1-3-12-4-6-13(7-5-12)8-9-14(16)10-11(2)15;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;/h1-7,9-11H;2*3-7,10,16H,1,8-9H2,2H3;1-6,8-9H;;/q-1;;;-1;;.
What are the key properties of bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(iridium);1-phenylisoquinoline;2-phenylpyridine?
bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(iridium);1-phenylisoquinoline;2-phenylpyridine has a molecular weight of 1175.44 g/mol, XLogP of 12.83, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one);bis(iridium);1-phenylisoquinoline;2-phenylpyridine is sourced from PubChem (CID 158073617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).