4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

C89H65F3Ir4N7O2PtS-7 — CID 158289935

IUPAC4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCC(=O)C=C(C)O.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/2C15H10N.C12H7F3N.3C11H8N.C9H6NS.C5H8O2.4Ir.Pt/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-6-10-8(4-1)9-5-3-7-11-9;1-4(6)3-5(2)7;;;;;/h2*1-7,9-11H;1-4,6-8H;3*1-6,8-9H;1-4,6-7H;3,6H,1-2H3;;;;;/q7*-1;;;;;;
InChIKeyDQRLYPQRHJIMFM-UHFFFAOYSA-N
MW2317.55 g/mol
LogP22.25
Rot. Bonds8

About 4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 158289935) has the molecular formula C89H65F3Ir4N7O2PtS-7 and a molecular weight of 2317.55 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Name4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
PubChem CID158289935
Molecular FormulaC89H65F3Ir4N7O2PtS-7
Molecular Weight2317.55 g/mol
Exact Mass2319.31
IUPAC Name4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCC(=O)C=C(C)O.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/2C15H10N.C12H7F3N.3C11H8N.C9H6NS.C5H8O2.4Ir.Pt/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-6-10-8(4-1)9-5-3-7-11-9;1-4(6)3-5(2)7;;;;;/h2*1-7,9-11H;1-4,6-8H;3*1-6,8-9H;1-4,6-7H;3,6H,1-2H3;;;;;/q7*-1;;;;;;
InChIKeyDQRLYPQRHJIMFM-UHFFFAOYSA-N
XLogP22.25
TPSA127.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002317.55
LogP ≤ 522.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of 4-hydroxypent-3-en-2-one;tetrakis(iridium);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 158289935) is 4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for 4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for 4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is CC(=O)C=C(C)O.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccsc1-c1ccccn1.
What is the InChIKey of 4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is DQRLYPQRHJIMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H10N.C12H7F3N.3C11H8N.C9H6NS.C5H8O2.4Ir.Pt/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-2-6-10-8(4-1)9-5-3-7-11-9;1-4(6)3-5(2)7;;;;;/h2*1-7,9-11H;1-4,6-8H;3*1-6,8-9H;1-4,6-7H;3,6H,1-2H3;;;;;/q7*-1;;;;;;.
What are the key properties of 4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 2317.55 g/mol, XLogP of 22.25, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 158289935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).