2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid

C96H79F4Ir6N9O8S-6 — CID 158517191

IUPAC2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-n2ncc3ccccc32)cc1.Fc1c[c-]c(-n2ncc3ccccc32)cc1.O=C(O)c1ccccn1.[C-]1=C(c2ccc3ccccc3n2)CCC1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C14H12N.2C13H8FN2.C13H8NS.C11H6F2N.C11H8N.C6H5NO2.3C5H8O2.6Ir/c1-2-6-11(5-1)14-10-9-12-7-3-4-8-13(12)15-14;2*14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15-16;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;;;/h3-4,7-10H,1-2,5H2;2*1-7,9H;1-8H;1-4,6-7H;1-6,8-9H;1-4H,(H,8,9);3*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;
InChIKeyXLOQZWKJAMCROI-UHFFFAOYSA-N
MW2748.10 g/mol
LogP22.55
Rot. Bonds10

About 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid (PubChem CID 158517191) has the molecular formula C96H79F4Ir6N9O8S-6 and a molecular weight of 2748.10 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid
PubChem CID158517191
Molecular FormulaC96H79F4Ir6N9O8S-6
Molecular Weight2748.10 g/mol
Exact Mass2751.35
IUPAC Name2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-n2ncc3ccccc32)cc1.Fc1c[c-]c(-n2ncc3ccccc32)cc1.O=C(O)c1ccccn1.[C-]1=C(c2ccc3ccccc3n2)CCC1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C14H12N.2C13H8FN2.C13H8NS.C11H6F2N.C11H8N.C6H5NO2.3C5H8O2.6Ir/c1-2-6-11(5-1)14-10-9-12-7-3-4-8-13(12)15-14;2*14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15-16;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;;;/h3-4,7-10H,1-2,5H2;2*1-7,9H;1-8H;1-4,6-7H;1-6,8-9H;1-4H,(H,8,9);3*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;
InChIKeyXLOQZWKJAMCROI-UHFFFAOYSA-N
XLogP22.55
TPSA249.29 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002748.10
LogP ≤ 522.55
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 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid with MolForge

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Related Compounds

2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);pentakis(iridium);pyridine-2-carboxylic acid
CID 161493595
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-[2,4-difluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-phenyl-1,3-benzoxazole;2-phenylpyridine;2-phenylquinoline;pyridine-2-carboxylic acid
CID 157096016
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-[4-fluoro-2-(4-fluorophenyl)benzene-6-id-1-yl]pyridine;hexakis(iridium);tris(pentane-2,4-diol);2-phenylpyridine;bis(pyridine-2-carboxylic acid)
CID 158711323
10H-benzo[h]quinolin-10-ide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;tris(4-hydroxypent-3-en-2-one);tris(2-phenylpyridine);bis(pyridine-2-carboxylic acid);hexakis(rhodium);2-(3H-thiophen-3-id-2-yl)pyridine
CID 159564125
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylquinoline)
CID 159707573
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-phenylisoquinoline;2-phenylquinoline
CID 161379115
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-ethyl-4-methylphenyl)-1-methanidylpyridin-1-ium;2-(2-ethylphenyl)-1-methanidylpyridin-1-ium;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid
CID 158261646
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;3-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylpyridine);2-prop-1-enylquinoline
CID 161169648
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;tris(iridium);2,3,7,8,12,13,17,18-octaethylporphyrin-22,24-diide;bis(2-phenylpyridine);platinum(2+);pyridine-2-carboxylic acid
CID 159114327
pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine)
CID 158606000
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;1-(4-ethylbenzene-6-id-1-yl)isoquinoline;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(4-methoxybenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
CID 159614547
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline
CID 158724529

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid?
The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid (CID 158517191) is 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid.
What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid?
The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-n2ncc3ccccc32)cc1.Fc1c[c-]c(-n2ncc3ccccc32)cc1.O=C(O)c1ccccn1.[C-]1=C(c2ccc3ccccc3n2)CCC1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid?
The InChIKey is XLOQZWKJAMCROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N.2C13H8FN2.C13H8NS.C11H6F2N.C11H8N.C6H5NO2.3C5H8O2.6Ir/c1-2-6-11(5-1)14-10-9-12-7-3-4-8-13(12)15-14;2*14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15-16;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;;;/h3-4,7-10H,1-2,5H2;2*1-7,9H;1-8H;1-4,6-7H;1-6,8-9H;1-4H,(H,8,9);3*3,6H,1-2H3;;;;;;/q6*-1;;;;;;;;;;.
What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid?
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid has a molecular weight of 2748.10 g/mol, XLogP of 22.55, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(cyclopenten-1-yl)quinoline;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis(1-(4-fluorobenzene-6-id-1-yl)indazole);tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid is sourced from PubChem (CID 158517191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).