tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

C84H69F3Ir5N6O7PtS2-6 — CID 162227882

IUPACtris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;bis(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.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-c1nc2ccccc2o1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C13H8NO.C13H8NS.C12H7F3N.2C11H8N.C9H6NS.3C5H8O2.5Ir.Pt/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;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;3*1-4(6)3-5(2)7;;;;;;/h2*1-6,8-9H;1-4,6-8H;2*1-6,8-9H;1-4,6-7H;3*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;
InChIKeyYLWBLLAWHUWCCZ-UHFFFAOYSA-N
MW2551.80 g/mol
LogP21.43
Rot. Bonds9

About tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine

tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 162227882) has the molecular formula C84H69F3Ir5N6O7PtS2-6 and a molecular weight of 2551.80 g/mol. Its IUPAC name is tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Nametris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
PubChem CID162227882
Molecular FormulaC84H69F3Ir5N6O7PtS2-6
Molecular Weight2551.80 g/mol
Exact Mass2554.24
IUPAC Nametris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;bis(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.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-c1nc2ccccc2o1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C13H8NO.C13H8NS.C12H7F3N.2C11H8N.C9H6NS.3C5H8O2.5Ir.Pt/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;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;3*1-4(6)3-5(2)7;;;;;;/h2*1-6,8-9H;1-4,6-8H;2*1-6,8-9H;1-4,6-7H;3*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;
InChIKeyYLWBLLAWHUWCCZ-UHFFFAOYSA-N
XLogP21.43
TPSA202.38 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002551.80
LogP ≤ 521.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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 tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (CID 162227882) is tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;bis(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 tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;bis(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.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-c1nc2ccccc2o1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccsc1-c1ccccn1.
What is the InChIKey of tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is YLWBLLAWHUWCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8NO.C13H8NS.C12H7F3N.2C11H8N.C9H6NS.3C5H8O2.5Ir.Pt/c2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;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;3*1-4(6)3-5(2)7;;;;;;/h2*1-6,8-9H;1-4,6-8H;2*1-6,8-9H;1-4,6-7H;3*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;.
What are the key properties of tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;bis(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 2551.80 g/mol, XLogP of 21.43, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;bis(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 162227882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).