2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium

C92H79F7Ir4N6O9S2-2 — CID 161316228

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc[n+]2c(c1)-c1c(F)cc(F)cc1C2.FC(F)(F)c1ccc2c(c1)C[n+]1ccccc1-2.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C13H9F3N.C13H10F2N.C13H8NO.C13H8NS.C11H6F2N.C9H6NS.4C5H8O2.4Ir/c14-13(15,16)10-4-5-11-9(7-10)8-17-6-2-1-3-12(11)17;1-8-2-3-16-7-9-5-10(14)6-11(15)13(9)12(16)4-8;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10-8(4-1)9-5-3-7-11-9;4*1-4(6)3-5(2)7;;;;/h1-7H,8H2;2-6H,7H2,1H3;2*1-6,8-9H;1-4,6-7H;1-4,6-7H;4*3,6H,1-2H3;;;;/q2*+1;4*-1;;;;;;;;
InChIKeyPWHKWRFLNZMURD-UHFFFAOYSA-N
MW2378.66 g/mol
LogP22.25
Rot. Bonds8

About 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium (PubChem CID 161316228) has the molecular formula C92H79F7Ir4N6O9S2-2 and a molecular weight of 2378.66 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium
PubChem CID161316228
Molecular FormulaC92H79F7Ir4N6O9S2-2
Molecular Weight2378.66 g/mol
Exact Mass2380.38
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc[n+]2c(c1)-c1c(F)cc(F)cc1C2.FC(F)(F)c1ccc2c(c1)C[n+]1ccccc1-2.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccsc1-c1ccccn1
InChIInChI=1S/C13H9F3N.C13H10F2N.C13H8NO.C13H8NS.C11H6F2N.C9H6NS.4C5H8O2.4Ir/c14-13(15,16)10-4-5-11-9(7-10)8-17-6-2-1-3-12(11)17;1-8-2-3-16-7-9-5-10(14)6-11(15)13(9)12(16)4-8;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10-8(4-1)9-5-3-7-11-9;4*1-4(6)3-5(2)7;;;;/h1-7H,8H2;2-6H,7H2,1H3;2*1-6,8-9H;1-4,6-7H;1-4,6-7H;4*3,6H,1-2H3;;;;/q2*+1;4*-1;;;;;;;;
InChIKeyPWHKWRFLNZMURD-UHFFFAOYSA-N
XLogP22.25
TPSA221.66 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002378.66
LogP ≤ 522.25
H-Bond Donors ≤ 54
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium with MolForge

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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
3-(3H-1-benzothiophen-3-id-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);hexakis(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 157280368
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium (CID 161316228) is 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium is CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(=O)C=C(C)O.Cc1cc[n+]2c(c1)-c1c(F)cc(F)cc1C2.FC(F)(F)c1ccc2c(c1)C[n+]1ccccc1-2.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc2ccccc2o1.[c-]1ccccc1-c1nc2ccccc2s1.[c-]1ccsc1-c1ccccn1.
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium?
The InChIKey is PWHKWRFLNZMURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N.C13H10F2N.C13H8NO.C13H8NS.C11H6F2N.C9H6NS.4C5H8O2.4Ir/c14-13(15,16)10-4-5-11-9(7-10)8-17-6-2-1-3-12(11)17;1-8-2-3-16-7-9-5-10(14)6-11(15)13(9)12(16)4-8;2*1-2-6-10(7-3-1)13-14-11-8-4-5-9-12(11)15-13;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10-8(4-1)9-5-3-7-11-9;4*1-4(6)3-5(2)7;;;;/h1-7H,8H2;2-6H,7H2,1H3;2*1-6,8-9H;1-4,6-7H;1-4,6-7H;4*3,6H,1-2H3;;;;/q2*+1;4*-1;;;;;;;;.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium?
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium has a molecular weight of 2378.66 g/mol, XLogP of 22.25, 8 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)pyridine;8,10-difluoro-2-methyl-6H-pyrido[2,1-a]isoindol-5-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-phenyl-1,3-benzothiazole;2-phenyl-1,3-benzoxazole;2-(3H-thiophen-3-id-2-yl)pyridine;8-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium is sourced from PubChem (CID 161316228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).