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);phenylbenzene;2-phenyl-1,3-benzoxazole;2-phenyl-1H-naphthalen-1-ide;pyridine-2-carboxylic acid

C87H68F5Ir5N4O9S-7 — CID 157337906

IUPAC2-(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);phenylbenzene;2-phenyl-1,3-benzoxazole;2-phenyl-1H-naphthalen-1-ide;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)c1C(F)(F)F.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1[c-]c2ccccc2cc1.[c-]1ccccc1-c1[c-]cccc1.[c-]1ccccc1-c1nc2ccccc2o1
InChIInChI=1S/C16H10.C13H8NO.C13H8NS.C12H5F5N.C12H8.C6H5NO2.3C5H8O2.5Ir/c1-2-6-13(7-3-1)16-11-10-14-8-4-5-9-15(14)12-16;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;13-8-5-4-7(9-3-1-2-6-18-9)11(14)10(8)12(15,16)17;1-3-7-11(8-4-1)12-9-5-2-6-10-12;8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;;/h1-6,8-11H;1-6,8-9H;1-8H;1-3,5-6H;1-7,9H;1-4H,(H,8,9);3*3,6H,1-2H3;;;;;/q-2;3*-1;-2;;;;;;;;;
InChIKeyWDLFZZRBBYOKLM-UHFFFAOYSA-N
MW2401.66 g/mol
LogP21.84
Rot. Bonds9

About 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);phenylbenzene;2-phenyl-1,3-benzoxazole;2-phenyl-1H-naphthalen-1-ide;pyridine-2-carboxylic acid

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);phenylbenzene;2-phenyl-1,3-benzoxazole;2-phenyl-1H-naphthalen-1-ide;pyridine-2-carboxylic acid (PubChem CID 157337906) has the molecular formula C87H68F5Ir5N4O9S-7 and a molecular weight of 2401.66 g/mol. Its IUPAC name is 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);phenylbenzene;2-phenyl-1,3-benzoxazole;2-phenyl-1H-naphthalen-1-ide;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(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);phenylbenzene;2-phenyl-1,3-benzoxazole;2-phenyl-1H-naphthalen-1-ide;pyridine-2-carboxylic acid
PubChem CID157337906
Molecular FormulaC87H68F5Ir5N4O9S-7
Molecular Weight2401.66 g/mol
Exact Mass2404.28
IUPAC Name2-(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);phenylbenzene;2-phenyl-1,3-benzoxazole;2-phenyl-1H-naphthalen-1-ide;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)c1C(F)(F)F.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1[c-]c2ccccc2cc1.[c-]1ccccc1-c1[c-]cccc1.[c-]1ccccc1-c1nc2ccccc2o1
InChIInChI=1S/C16H10.C13H8NO.C13H8NS.C12H5F5N.C12H8.C6H5NO2.3C5H8O2.5Ir/c1-2-6-13(7-3-1)16-11-10-14-8-4-5-9-15(14)12-16;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;13-8-5-4-7(9-3-1-2-6-18-9)11(14)10(8)12(15,16)17;1-3-7-11(8-4-1)12-9-5-2-6-10-12;8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;;/h1-6,8-11H;1-6,8-9H;1-8H;1-3,5-6H;1-7,9H;1-4H,(H,8,9);3*3,6H,1-2H3;;;;;/q-2;3*-1;-2;;;;;;;;;
InChIKeyWDLFZZRBBYOKLM-UHFFFAOYSA-N
XLogP21.84
TPSA213.90 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002401.66
LogP ≤ 521.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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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Related Compounds

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
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
tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-phenyl-1,3-benzoxazole;1-phenylisoquinoline;bis(2-phenylpyridine);platinum;1-(3H-pyridin-3-id-4-yl)isoquinoline;bis(2-(3H-thiophen-3-id-2-yl)pyridine);2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157502159
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;4-hydroxy-3-methylpent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157503583
tris(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157506265
bis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine;bis(1-phenylisoquinoline);tris(2-phenylpyridine);platinum;2-pyridin-2-yl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157660283
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-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157683637
tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;1-phenylisoquinoline;bis(2-phenylpyridine);platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 157820441
1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)pyrazole;tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 158078406
3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 158096122
tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 158259623
tris(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-phenylpyridine;platinum;1-(3H-thiophen-3-id-2-yl)isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 158281340

Frequently Asked Questions

What is the IUPAC name of 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);phenylbenzene;2-phenyl-1,3-benzoxazole;2-phenyl-1H-naphthalen-1-ide;pyridine-2-carboxylic acid?
The IUPAC name of 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);phenylbenzene;2-phenyl-1,3-benzoxazole;2-phenyl-1H-naphthalen-1-ide;pyridine-2-carboxylic acid (CID 157337906) is 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);phenylbenzene;2-phenyl-1,3-benzoxazole;2-phenyl-1H-naphthalen-1-ide;pyridine-2-carboxylic acid.
What is the SMILES notation for 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);phenylbenzene;2-phenyl-1,3-benzoxazole;2-phenyl-1H-naphthalen-1-ide;pyridine-2-carboxylic acid?
The canonical SMILES for 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);phenylbenzene;2-phenyl-1,3-benzoxazole;2-phenyl-1H-naphthalen-1-ide;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)c1C(F)(F)F.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1[c-]c2ccccc2cc1.[c-]1ccccc1-c1[c-]cccc1.[c-]1ccccc1-c1nc2ccccc2o1.
What is the InChIKey of 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);phenylbenzene;2-phenyl-1,3-benzoxazole;2-phenyl-1H-naphthalen-1-ide;pyridine-2-carboxylic acid?
The InChIKey is WDLFZZRBBYOKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.C13H8NO.C13H8NS.C12H5F5N.C12H8.C6H5NO2.3C5H8O2.5Ir/c1-2-6-13(7-3-1)16-11-10-14-8-4-5-9-15(14)12-16;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;13-8-5-4-7(9-3-1-2-6-18-9)11(14)10(8)12(15,16)17;1-3-7-11(8-4-1)12-9-5-2-6-10-12;8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;;/h1-6,8-11H;1-6,8-9H;1-8H;1-3,5-6H;1-7,9H;1-4H,(H,8,9);3*3,6H,1-2H3;;;;;/q-2;3*-1;-2;;;;;;;;;.
What are the key properties of 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);phenylbenzene;2-phenyl-1,3-benzoxazole;2-phenyl-1H-naphthalen-1-ide;pyridine-2-carboxylic acid?
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);phenylbenzene;2-phenyl-1,3-benzoxazole;2-phenyl-1H-naphthalen-1-ide;pyridine-2-carboxylic acid has a molecular weight of 2401.66 g/mol, XLogP of 21.84, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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);phenylbenzene;2-phenyl-1,3-benzoxazole;2-phenyl-1H-naphthalen-1-ide;pyridine-2-carboxylic acid is sourced from PubChem (CID 157337906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).