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

C84H71F3Ir5N5O9S3-5 — CID 157473702

IUPACtetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;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.CC(=O)C=C(C)O.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C17H10NS.C13H8NO.C13H8NS.C12H7F3N.C9H6NS.4C5H8O2.5Ir/c1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17;2*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;1-2-6-10-8(4-1)9-5-3-7-11-9;4*1-4(6)3-5(2)7;;;;;/h1-8,10-11H;2*1-6,8-9H;1-4,6-8H;1-4,6-7H;4*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;
InChIKeyARHDYPGRWJJVEM-UHFFFAOYSA-N
MW2408.80 g/mol
LogP22.29
Rot. Bonds9

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

tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 157473702) has the molecular formula C84H71F3Ir5N5O9S3-5 and a molecular weight of 2408.80 g/mol. Its IUPAC name is tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Nametetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
PubChem CID157473702
Molecular FormulaC84H71F3Ir5N5O9S3-5
Molecular Weight2408.80 g/mol
Exact Mass2411.25
IUPAC Nametetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;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.CC(=O)C=C(C)O.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C17H10NS.C13H8NO.C13H8NS.C12H7F3N.C9H6NS.4C5H8O2.5Ir/c1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17;2*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;1-2-6-10-8(4-1)9-5-3-7-11-9;4*1-4(6)3-5(2)7;;;;;/h1-8,10-11H;2*1-6,8-9H;1-4,6-8H;1-4,6-7H;4*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;
InChIKeyARHDYPGRWJJVEM-UHFFFAOYSA-N
XLogP22.29
TPSA226.79 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002408.80
LogP ≤ 522.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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 tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;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 tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (CID 157473702) is tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;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.CC(=O)C=C(C)O.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccsc1-c1ccccn1.
What is the InChIKey of tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is ARHDYPGRWJJVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10NS.C13H8NO.C13H8NS.C12H7F3N.C9H6NS.4C5H8O2.5Ir/c1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17;2*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;1-2-6-10-8(4-1)9-5-3-7-11-9;4*1-4(6)3-5(2)7;;;;;/h1-8,10-11H;2*1-6,8-9H;1-4,6-8H;1-4,6-7H;4*3,6H,1-2H3;;;;;/q5*-1;;;;;;;;;.
What are the key properties of tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 2408.80 g/mol, XLogP of 22.29, 9 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 157473702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).