1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid;2-pyridin-2-yl-1,3-benzothiazole

C116H77F2Ir5N11O2S4-8 — CID 157216026

IUPAC1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid;2-pyridin-2-yl-1,3-benzothiazole
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2nccc3ccccc23)sc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2nc3ccccc3s2)nc1
InChIInChI=1S/C17H10NS.2C13H8NS.C12H8N2S.C11H6F2N.4C11H8N.C6H5NO2.5Ir/c1-3-7-14-12(5-1)9-10-18-17(14)16-11-13-6-2-4-8-15(13)19-16;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;;;;;/h1-10H;3*1-8H;1-4,6-7H;4*1-6,8-9H;1-4H,(H,8,9);;;;;/q3*-1;;5*-1;;;;;;
InChIKeyFBQHEQSZYDKTFF-UHFFFAOYSA-N
MW2784.32 g/mol
LogP29.59
Rot. Bonds10

About 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid;2-pyridin-2-yl-1,3-benzothiazole

1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid;2-pyridin-2-yl-1,3-benzothiazole (PubChem CID 157216026) has the molecular formula C116H77F2Ir5N11O2S4-8 and a molecular weight of 2784.32 g/mol. Its IUPAC name is 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid;2-pyridin-2-yl-1,3-benzothiazole.

Molecular Properties

Compound Name1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid;2-pyridin-2-yl-1,3-benzothiazole
PubChem CID157216026
Molecular FormulaC116H77F2Ir5N11O2S4-8
Molecular Weight2784.32 g/mol
Exact Mass2786.33
IUPAC Name1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid;2-pyridin-2-yl-1,3-benzothiazole
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2nccc3ccccc23)sc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2nc3ccccc3s2)nc1
InChIInChI=1S/C17H10NS.2C13H8NS.C12H8N2S.C11H6F2N.4C11H8N.C6H5NO2.5Ir/c1-3-7-14-12(5-1)9-10-18-17(14)16-11-13-6-2-4-8-15(13)19-16;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;;;;;/h1-10H;3*1-8H;1-4,6-7H;4*1-6,8-9H;1-4H,(H,8,9);;;;;/q3*-1;;5*-1;;;;;;
InChIKeyFBQHEQSZYDKTFF-UHFFFAOYSA-N
XLogP29.59
TPSA179.09 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002784.32
LogP ≤ 529.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid;2-pyridin-2-yl-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid;2-pyridin-2-yl-1,3-benzothiazole?
The IUPAC name of 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid;2-pyridin-2-yl-1,3-benzothiazole (CID 157216026) is 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid;2-pyridin-2-yl-1,3-benzothiazole.
What is the SMILES notation for 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid;2-pyridin-2-yl-1,3-benzothiazole?
The canonical SMILES for 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid;2-pyridin-2-yl-1,3-benzothiazole is Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1c(-c2nccc3ccccc23)sc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc(-c2nc3ccccc3s2)nc1.
What is the InChIKey of 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid;2-pyridin-2-yl-1,3-benzothiazole?
The InChIKey is FBQHEQSZYDKTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10NS.2C13H8NS.C12H8N2S.C11H6F2N.4C11H8N.C6H5NO2.5Ir/c1-3-7-14-12(5-1)9-10-18-17(14)16-11-13-6-2-4-8-15(13)19-16;2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-2-7-11-9(5-1)14-12(15-11)10-6-3-4-8-13-10;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;;;;;/h1-10H;3*1-8H;1-4,6-7H;4*1-6,8-9H;1-4H,(H,8,9);;;;;/q3*-1;;5*-1;;;;;;.
What are the key properties of 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid;2-pyridin-2-yl-1,3-benzothiazole?
1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid;2-pyridin-2-yl-1,3-benzothiazole has a molecular weight of 2784.32 g/mol, XLogP of 29.59, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-1-benzothiophen-3-id-2-yl)isoquinoline;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid;2-pyridin-2-yl-1,3-benzothiazole is sourced from PubChem (CID 157216026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).