bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine

C88H75Ir4N6O5Pt-5 — CID 157243161

IUPACbis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1c[c-]c(-c2ccccn2)cc1.Cc1cc[c-]c(-c2ccccn2)c1.Oc1ccccc1-c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1c(-c2ccccn2)cccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C16H11N2.C15H10N.2C12H10N.C12H10O.C11H8N.2C5H8O2.4Ir.Pt/c1-3-10-17-15(8-1)13-6-5-7-14(12-13)16-9-2-4-11-18-16;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;;/h1-11H;1-7,9-11H;2-5,7-9H,1H3;2-7,9H,1H3;1-9,13H;1-6,8-9H;2*3,6H,1-2H3;;;;;/q4*-1;;-1;;;;;;;
InChIKeyDFECNAAKFDFIRB-UHFFFAOYSA-N
MW2260.55 g/mol
LogP20.70
Rot. Bonds9

About bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine

bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine (PubChem CID 157243161) has the molecular formula C88H75Ir4N6O5Pt-5 and a molecular weight of 2260.55 g/mol. Its IUPAC name is bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine.

Molecular Properties

Compound Namebis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
PubChem CID157243161
Molecular FormulaC88H75Ir4N6O5Pt-5
Molecular Weight2260.55 g/mol
Exact Mass2262.40
IUPAC Namebis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1c[c-]c(-c2ccccn2)cc1.Cc1cc[c-]c(-c2ccccn2)c1.Oc1ccccc1-c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1c(-c2ccccn2)cccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C16H11N2.C15H10N.2C12H10N.C12H10O.C11H8N.2C5H8O2.4Ir.Pt/c1-3-10-17-15(8-1)13-6-5-7-14(12-13)16-9-2-4-11-18-16;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;;/h1-11H;1-7,9-11H;2-5,7-9H,1H3;2-7,9H,1H3;1-9,13H;1-6,8-9H;2*3,6H,1-2H3;;;;;/q4*-1;;-1;;;;;;;
InChIKeyDFECNAAKFDFIRB-UHFFFAOYSA-N
XLogP20.70
TPSA172.17 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002260.55
LogP ≤ 520.70
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'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine?
The IUPAC name of bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine (CID 157243161) is bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine.
What is the SMILES notation for bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine?
The canonical SMILES for bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1c[c-]c(-c2ccccn2)cc1.Cc1cc[c-]c(-c2ccccn2)c1.Oc1ccccc1-c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1c(-c2ccccn2)cccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine?
The InChIKey is DFECNAAKFDFIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N2.C15H10N.2C12H10N.C12H10O.C11H8N.2C5H8O2.4Ir.Pt/c1-3-10-17-15(8-1)13-6-5-7-14(12-13)16-9-2-4-11-18-16;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-10-5-4-6-11(9-10)12-7-2-3-8-13-12;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-4(6)3-5(2)7;;;;;/h1-11H;1-7,9-11H;2-5,7-9H,1H3;2-7,9H,1H3;1-9,13H;1-6,8-9H;2*3,6H,1-2H3;;;;;/q4*-1;;-1;;;;;;;.
What are the key properties of bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine?
bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine has a molecular weight of 2260.55 g/mol, XLogP of 20.70, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine is sourced from PubChem (CID 157243161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).