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;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexakis(iridium);2-phenyl-1,3-benzothiazole;tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid

C129H83F6Ir6N11O2S4-10 — CID 161178686

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;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexakis(iridium);2-phenyl-1,3-benzothiazole;tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1C(F)(F)F.O=C(O)c1ccccn1.[Ir].[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.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C17H10NS.3C13H8NS.C12H6F4N.C11H6F2N.4C11H8N.C6H5NO2.6Ir/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;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-10-5-4-8(7-9(10)12(14,15)16)11-3-1-2-6-17-11;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;2*1-8H;1-6,8-9H;1-3,5-7H;1-4,6-7H;4*1-6,8-9H;1-4H,(H,8,9);;;;;;/q10*-1;;;;;;;
InChIKeyBQONPJTZJQLHST-UHFFFAOYSA-N
MW3214.72 g/mol
LogP33.70
Rot. Bonds11

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;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexakis(iridium);2-phenyl-1,3-benzothiazole;tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid

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;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexakis(iridium);2-phenyl-1,3-benzothiazole;tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid (PubChem CID 161178686) has the molecular formula C129H83F6Ir6N11O2S4-10 and a molecular weight of 3214.72 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;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexakis(iridium);2-phenyl-1,3-benzothiazole;tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid.

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;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexakis(iridium);2-phenyl-1,3-benzothiazole;tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid
PubChem CID161178686
Molecular FormulaC129H83F6Ir6N11O2S4-10
Molecular Weight3214.72 g/mol
Exact Mass3217.33
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;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexakis(iridium);2-phenyl-1,3-benzothiazole;tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid
SMILESFc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1C(F)(F)F.O=C(O)c1ccccn1.[Ir].[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.[c-]1ccccc1-c1nc2ccccc2s1
InChIInChI=1S/C17H10NS.3C13H8NS.C12H6F4N.C11H6F2N.4C11H8N.C6H5NO2.6Ir/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;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-10-5-4-8(7-9(10)12(14,15)16)11-3-1-2-6-17-11;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;2*1-8H;1-6,8-9H;1-3,5-7H;1-4,6-7H;4*1-6,8-9H;1-4H,(H,8,9);;;;;;/q10*-1;;;;;;;
InChIKeyBQONPJTZJQLHST-UHFFFAOYSA-N
XLogP33.70
TPSA179.09 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003214.72
LogP ≤ 533.70
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;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexakis(iridium);2-phenyl-1,3-benzothiazole;tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexakis(iridium);2-phenyl-1,3-benzothiazole;tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid?
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;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexakis(iridium);2-phenyl-1,3-benzothiazole;tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid (CID 161178686) 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;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexakis(iridium);2-phenyl-1,3-benzothiazole;tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid.
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;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexakis(iridium);2-phenyl-1,3-benzothiazole;tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid?
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;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexakis(iridium);2-phenyl-1,3-benzothiazole;tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid is Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)cc1C(F)(F)F.O=C(O)c1ccccn1.[Ir].[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.[c-]1ccccc1-c1nc2ccccc2s1.
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;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexakis(iridium);2-phenyl-1,3-benzothiazole;tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid?
The InChIKey is BQONPJTZJQLHST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10NS.3C13H8NS.C12H6F4N.C11H6F2N.4C11H8N.C6H5NO2.6Ir/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;1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;13-10-5-4-8(7-9(10)12(14,15)16)11-3-1-2-6-17-11;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;2*1-8H;1-6,8-9H;1-3,5-7H;1-4,6-7H;4*1-6,8-9H;1-4H,(H,8,9);;;;;;/q10*-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;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexakis(iridium);2-phenyl-1,3-benzothiazole;tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid?
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;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexakis(iridium);2-phenyl-1,3-benzothiazole;tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid has a molecular weight of 3214.72 g/mol, XLogP of 33.70, 11 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;2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;hexakis(iridium);2-phenyl-1,3-benzothiazole;tetrakis(2-phenylpyridine);pyridine-2-carboxylic acid is sourced from PubChem (CID 161178686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).