2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2-fluorobenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);iridium(3+);4-methyl-2-phenylpyridine;1-phenylisoquinoline;bis(2-phenylpyridine);2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;pyridine-2-carboxylic acid

C111H86FIr6N9O6S-5 — CID 157331779

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2-fluorobenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);iridium(3+);4-methyl-2-phenylpyridine;1-phenylisoquinoline;bis(2-phenylpyridine);2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;pyridine-2-carboxylic acid
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1ccnc(-c2[c-]cccc2)c1.Fc1ccc[c-]c1-c1ccccn1.O=C(O)c1ccccn1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1cccc(-c2[c-]c(-c3ccccn3)ccc2)n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C22H14N2.C15H10N.C13H8NS.C12H10N.C11H7FN.2C11H8N.C6H5NO2.2C5H8O2.6Ir/c1-2-8-17(9-3-1)21-13-7-14-22(24-21)19-11-6-10-18(16-19)20-12-4-5-15-23-20;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;12-10-6-2-1-5-9(10)11-7-3-4-8-13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;/h1-8,10-15H;1-7,9-11H;1-8H;2-5,7-9H,1H3;1-4,6-8H;2*1-6,8-9H;1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;/q-2;6*-1;;;;;;;;;+3
InChIKeyHRMHVCSNNGMAGX-UHFFFAOYSA-N
MW2846.33 g/mol
LogP26.03
Rot. Bonds12

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2-fluorobenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);iridium(3+);4-methyl-2-phenylpyridine;1-phenylisoquinoline;bis(2-phenylpyridine);2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;pyridine-2-carboxylic acid

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2-fluorobenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);iridium(3+);4-methyl-2-phenylpyridine;1-phenylisoquinoline;bis(2-phenylpyridine);2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;pyridine-2-carboxylic acid (PubChem CID 157331779) has the molecular formula C111H86FIr6N9O6S-5 and a molecular weight of 2846.33 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2-fluorobenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);iridium(3+);4-methyl-2-phenylpyridine;1-phenylisoquinoline;bis(2-phenylpyridine);2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2-fluorobenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);iridium(3+);4-methyl-2-phenylpyridine;1-phenylisoquinoline;bis(2-phenylpyridine);2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;pyridine-2-carboxylic acid
PubChem CID157331779
Molecular FormulaC111H86FIr6N9O6S-5
Molecular Weight2846.33 g/mol
Exact Mass2849.42
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2-fluorobenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);iridium(3+);4-methyl-2-phenylpyridine;1-phenylisoquinoline;bis(2-phenylpyridine);2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;pyridine-2-carboxylic acid
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1ccnc(-c2[c-]cccc2)c1.Fc1ccc[c-]c1-c1ccccn1.O=C(O)c1ccccn1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1cccc(-c2[c-]c(-c3ccccn3)ccc2)n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C22H14N2.C15H10N.C13H8NS.C12H10N.C11H7FN.2C11H8N.C6H5NO2.2C5H8O2.6Ir/c1-2-8-17(9-3-1)21-13-7-14-22(24-21)19-11-6-10-18(16-19)20-12-4-5-15-23-20;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;12-10-6-2-1-5-9(10)11-7-3-4-8-13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;/h1-8,10-15H;1-7,9-11H;1-8H;2-5,7-9H,1H3;1-4,6-8H;2*1-6,8-9H;1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;/q-2;6*-1;;;;;;;;;+3
InChIKeyHRMHVCSNNGMAGX-UHFFFAOYSA-N
XLogP26.03
TPSA227.91 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms134
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002846.33
LogP ≤ 526.03
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 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2-fluorobenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);iridium(3+);4-methyl-2-phenylpyridine;1-phenylisoquinoline;bis(2-phenylpyridine);2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;pyridine-2-carboxylic acid?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2-fluorobenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);iridium(3+);4-methyl-2-phenylpyridine;1-phenylisoquinoline;bis(2-phenylpyridine);2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;pyridine-2-carboxylic acid (CID 157331779) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2-fluorobenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);iridium(3+);4-methyl-2-phenylpyridine;1-phenylisoquinoline;bis(2-phenylpyridine);2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;pyridine-2-carboxylic acid.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2-fluorobenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);iridium(3+);4-methyl-2-phenylpyridine;1-phenylisoquinoline;bis(2-phenylpyridine);2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;pyridine-2-carboxylic acid?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2-fluorobenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);iridium(3+);4-methyl-2-phenylpyridine;1-phenylisoquinoline;bis(2-phenylpyridine);2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;pyridine-2-carboxylic acid is CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1ccnc(-c2[c-]cccc2)c1.Fc1ccc[c-]c1-c1ccccn1.O=C(O)c1ccccn1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1cccc(-c2[c-]c(-c3ccccn3)ccc2)n1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2-fluorobenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);iridium(3+);4-methyl-2-phenylpyridine;1-phenylisoquinoline;bis(2-phenylpyridine);2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;pyridine-2-carboxylic acid?
The InChIKey is HRMHVCSNNGMAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2.C15H10N.C13H8NS.C12H10N.C11H7FN.2C11H8N.C6H5NO2.2C5H8O2.6Ir/c1-2-8-17(9-3-1)21-13-7-14-22(24-21)19-11-6-10-18(16-19)20-12-4-5-15-23-20;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;12-10-6-2-1-5-9(10)11-7-3-4-8-13-11;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;;;;;/h1-8,10-15H;1-7,9-11H;1-8H;2-5,7-9H,1H3;1-4,6-8H;2*1-6,8-9H;1-4H,(H,8,9);2*3,6H,1-2H3;;;;;;/q-2;6*-1;;;;;;;;;+3.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2-fluorobenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);iridium(3+);4-methyl-2-phenylpyridine;1-phenylisoquinoline;bis(2-phenylpyridine);2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;pyridine-2-carboxylic acid?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2-fluorobenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);iridium(3+);4-methyl-2-phenylpyridine;1-phenylisoquinoline;bis(2-phenylpyridine);2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;pyridine-2-carboxylic acid has a molecular weight of 2846.33 g/mol, XLogP of 26.03, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2-fluorobenzene-6-id-1-yl)pyridine;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);iridium(3+);4-methyl-2-phenylpyridine;1-phenylisoquinoline;bis(2-phenylpyridine);2-phenyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;pyridine-2-carboxylic acid is sourced from PubChem (CID 157331779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).