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

C95H72F3Ir5N8O4PtS2-7 — CID 158522168

IUPACbis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C14H9N2.C13H8NS.C12H7F3N.2C11H8N.C9H6NS.2C5H8O2.5Ir.Pt/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-5-11-10(4-1)7-8-14-13(11)12-6-3-9-15-12;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;2*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;2*1-4(6)3-5(2)7;;;;;;/h1-7,9-11H;1-5,7-10H;1-5,7-9H;1-4,6-8H;2*1-6,8-9H;1-4,6-7H;2*3,6H,1-2H3;;;;;;/q7*-1;;;;;;;;
InChIKeyALLXTXBFQZFQIP-UHFFFAOYSA-N
MW2666.96 g/mol
LogP23.90
Rot. Bonds9

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

bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 158522168) has the molecular formula C95H72F3Ir5N8O4PtS2-7 and a molecular weight of 2666.96 g/mol. Its IUPAC name is bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Namebis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
PubChem CID158522168
Molecular FormulaC95H72F3Ir5N8O4PtS2-7
Molecular Weight2666.96 g/mol
Exact Mass2669.29
IUPAC Namebis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12
InChIInChI=1S/C15H10N.C14H9N2.C13H8NS.C12H7F3N.2C11H8N.C9H6NS.2C5H8O2.5Ir.Pt/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-5-11-10(4-1)7-8-14-13(11)12-6-3-9-15-12;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;2*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;2*1-4(6)3-5(2)7;;;;;;/h1-7,9-11H;1-5,7-10H;1-5,7-9H;1-4,6-8H;2*1-6,8-9H;1-4,6-7H;2*3,6H,1-2H3;;;;;;/q7*-1;;;;;;;;
InChIKeyALLXTXBFQZFQIP-UHFFFAOYSA-N
XLogP23.90
TPSA177.72 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002666.96
LogP ≤ 523.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;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 bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (CID 158522168) is bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is CC(=O)C=C(C)O.CC(=O)C=C(C)O.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccsc1-c1ccccn1.[c-]1ccsc1-c1nccc2ccccc12.[c-]1cnccc1-c1nccc2ccccc12.
What is the InChIKey of bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is ALLXTXBFQZFQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N.C14H9N2.C13H8NS.C12H7F3N.2C11H8N.C9H6NS.2C5H8O2.5Ir.Pt/c1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12;1-2-5-11-10(4-1)7-8-14-13(11)12-6-3-9-15-12;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;2*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;2*1-4(6)3-5(2)7;;;;;;/h1-7,9-11H;1-5,7-10H;1-5,7-9H;1-4,6-8H;2*1-6,8-9H;1-4,6-7H;2*3,6H,1-2H3;;;;;;/q7*-1;;;;;;;;.
What are the key properties of bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 2666.96 g/mol, XLogP of 23.90, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 158522168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).