2-(3H-1-benzofuran-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole

C114H84Ir7N7O8S5-7 — CID 157368210

IUPAC2-(3H-1-benzofuran-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)oc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1cc2ccccc2cc1-c1nc2ccccc2s1.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/2C17H10NS.2C13H8NO.3C13H8NS.3C5H8O2.7Ir/c1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17;1-2-6-13-11-14(10-9-12(13)5-1)17-18-15-7-3-4-8-16(15)19-17;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;3*1-4(6)3-5(2)7;;;;;;;/h1-8,10-11H;1-9,11H;1-8H;1-6,8-9H;1-8H;2*1-6,8-9H;3*3,6H,1-2H3;;;;;;;/q7*-1;;;;;;;;;;
InChIKeyGNBNFFWFIHNTPE-UHFFFAOYSA-N
MW3185.82 g/mol
LogP30.81
Rot. Bonds10

About 2-(3H-1-benzofuran-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole

2-(3H-1-benzofuran-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole (PubChem CID 157368210) has the molecular formula C114H84Ir7N7O8S5-7 and a molecular weight of 3185.82 g/mol. Its IUPAC name is 2-(3H-1-benzofuran-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3H-1-benzofuran-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole
PubChem CID157368210
Molecular FormulaC114H84Ir7N7O8S5-7
Molecular Weight3185.82 g/mol
Exact Mass3189.24
IUPAC Name2-(3H-1-benzofuran-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)oc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1cc2ccccc2cc1-c1nc2ccccc2s1.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/2C17H10NS.2C13H8NO.3C13H8NS.3C5H8O2.7Ir/c1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17;1-2-6-13-11-14(10-9-12(13)5-1)17-18-15-7-3-4-8-16(15)19-17;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;3*1-4(6)3-5(2)7;;;;;;;/h1-8,10-11H;1-9,11H;1-8H;1-6,8-9H;1-8H;2*1-6,8-9H;3*3,6H,1-2H3;;;;;;;/q7*-1;;;;;;;;;;
InChIKeyGNBNFFWFIHNTPE-UHFFFAOYSA-N
XLogP30.81
TPSA228.41 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003185.82
LogP ≤ 530.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

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 2-(3H-1-benzofuran-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole?
The IUPAC name of 2-(3H-1-benzofuran-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole (CID 157368210) is 2-(3H-1-benzofuran-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole.
What is the SMILES notation for 2-(3H-1-benzofuran-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole?
The canonical SMILES for 2-(3H-1-benzofuran-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)oc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1cc2ccccc2cc1-c1nc2ccccc2s1.[c-]1ccc2ccccc2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1nc2ccccc2s1.
What is the InChIKey of 2-(3H-1-benzofuran-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole?
The InChIKey is GNBNFFWFIHNTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H10NS.2C13H8NO.3C13H8NS.3C5H8O2.7Ir/c1-2-8-13-12(6-1)7-5-9-14(13)17-18-15-10-3-4-11-16(15)19-17;1-2-6-13-11-14(10-9-12(13)5-1)17-18-15-7-3-4-8-16(15)19-17;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;3*1-4(6)3-5(2)7;;;;;;;/h1-8,10-11H;1-9,11H;1-8H;1-6,8-9H;1-8H;2*1-6,8-9H;3*3,6H,1-2H3;;;;;;;/q7*-1;;;;;;;;;;.
What are the key properties of 2-(3H-1-benzofuran-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole?
2-(3H-1-benzofuran-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole has a molecular weight of 3185.82 g/mol, XLogP of 30.81, 10 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzofuran-3-id-2-yl)pyridine;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tris(4-hydroxypent-3-en-2-one);heptakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3H-naphthalen-3-id-2-yl)-1,3-benzothiazole;bis(2-phenyl-1,3-benzothiazole);2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 157368210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).