bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);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

C66H53F3Ir4N5O5PtS-5 — CID 161247105

IUPACbis(4-hydroxypent-3-en-2-one);tetrakis(iridium);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.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C13H8NO.C12H7F3N.2C11H8N.C9H6NS.2C5H8O2.4Ir.Pt/c1-2-6-10(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;2*1-4(6)3-5(2)7;;;;;/h1-6,8-9H;1-4,6-8H;2*1-6,8-9H;1-4,6-7H;2*3,6H,1-2H3;;;;;/q5*-1;;;;;;;
InChIKeyRQEXTTCZFDBDCY-UHFFFAOYSA-N
MW2049.19 g/mol
LogP16.63
Rot. Bonds7

About bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);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

bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);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 161247105) has the molecular formula C66H53F3Ir4N5O5PtS-5 and a molecular weight of 2049.19 g/mol. Its IUPAC name is bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);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 Namebis(4-hydroxypent-3-en-2-one);tetrakis(iridium);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 CID161247105
Molecular FormulaC66H53F3Ir4N5O5PtS-5
Molecular Weight2049.19 g/mol
Exact Mass2051.19
IUPAC Namebis(4-hydroxypent-3-en-2-one);tetrakis(iridium);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.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C13H8NO.C12H7F3N.2C11H8N.C9H6NS.2C5H8O2.4Ir.Pt/c1-2-6-10(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;2*1-4(6)3-5(2)7;;;;;/h1-6,8-9H;1-4,6-8H;2*1-6,8-9H;1-4,6-7H;2*3,6H,1-2H3;;;;;/q5*-1;;;;;;;
InChIKeyRQEXTTCZFDBDCY-UHFFFAOYSA-N
XLogP16.63
TPSA152.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002049.19
LogP ≤ 516.63
H-Bond Donors ≤ 52
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-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 bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);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 161247105) is bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);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 bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);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 bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);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.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccsc1-c1ccccn1.
What is the InChIKey of bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);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 RQEXTTCZFDBDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8NO.C12H7F3N.2C11H8N.C9H6NS.2C5H8O2.4Ir.Pt/c1-2-6-10(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;2*1-4(6)3-5(2)7;;;;;/h1-6,8-9H;1-4,6-8H;2*1-6,8-9H;1-4,6-7H;2*3,6H,1-2H3;;;;;/q5*-1;;;;;;;.
What are the key properties of bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);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?
bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);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 2049.19 g/mol, XLogP of 16.63, 7 rotatable bonds, 2 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-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 161247105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).