3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;7-(diethylamino)-3-pyridin-2-yl-4H-chromen-4-id-2-one;tris(iridium);2-phenylpyridine;2-phenyl-5-(trifluoromethyl)pyridine;platinum;3-pyridin-2-yl-4H-chromen-4-id-2-one;3-quinolin-2-yl-4H-chromen-4-id-2-one

C102H66F3Ir3N8O8PtS2-7 — CID 160918617

IUPAC3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;7-(diethylamino)-3-pyridin-2-yl-4H-chromen-4-id-2-one;tris(iridium);2-phenylpyridine;2-phenyl-5-(trifluoromethyl)pyridine;platinum;3-pyridin-2-yl-4H-chromen-4-id-2-one;3-quinolin-2-yl-4H-chromen-4-id-2-one
SMILESCCN(CC)c1ccc2[c-]c(-c3ccccn3)c(=O)oc2c1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.O=c1oc2ccccc2[c-]c1-c1ccc2ccccc2n1.O=c1oc2ccccc2[c-]c1-c1ccccn1.O=c1oc2ccccc2[c-]c1-c1nc2ccccc2s1.[Ir].[Ir].[Ir].[Pt].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H17N2O2.C18H10NO2.C16H8NO2S.C14H8NO2.C13H8NS.C12H7F3N.C11H8N.3Ir.Pt/c1-3-20(4-2)14-9-8-13-11-15(16-7-5-6-10-19-16)18(21)22-17(13)12-14;20-18-14(11-13-6-2-4-8-17(13)21-18)16-10-9-12-5-1-3-7-15(12)19-16;18-16-11(9-10-5-1-3-7-13(10)19-16)15-17-12-6-2-4-8-14(12)20-15;16-14-11(12-6-3-4-8-15-12)9-10-5-1-2-7-13(10)17-14;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h5-10,12H,3-4H2,1-2H3;1-10H;1-8H;1-8H;1-8H;1-4,6-8H;1-6,8-9H;;;;/q7*-1;;;;
InChIKeyMXPRIMABTJVASI-UHFFFAOYSA-N
MW2424.55 g/mol
LogP23.70
Rot. Bonds10

About 3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;7-(diethylamino)-3-pyridin-2-yl-4H-chromen-4-id-2-one;tris(iridium);2-phenylpyridine;2-phenyl-5-(trifluoromethyl)pyridine;platinum;3-pyridin-2-yl-4H-chromen-4-id-2-one;3-quinolin-2-yl-4H-chromen-4-id-2-one

3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;7-(diethylamino)-3-pyridin-2-yl-4H-chromen-4-id-2-one;tris(iridium);2-phenylpyridine;2-phenyl-5-(trifluoromethyl)pyridine;platinum;3-pyridin-2-yl-4H-chromen-4-id-2-one;3-quinolin-2-yl-4H-chromen-4-id-2-one (PubChem CID 160918617) has the molecular formula C102H66F3Ir3N8O8PtS2-7 and a molecular weight of 2424.55 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;7-(diethylamino)-3-pyridin-2-yl-4H-chromen-4-id-2-one;tris(iridium);2-phenylpyridine;2-phenyl-5-(trifluoromethyl)pyridine;platinum;3-pyridin-2-yl-4H-chromen-4-id-2-one;3-quinolin-2-yl-4H-chromen-4-id-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;7-(diethylamino)-3-pyridin-2-yl-4H-chromen-4-id-2-one;tris(iridium);2-phenylpyridine;2-phenyl-5-(trifluoromethyl)pyridine;platinum;3-pyridin-2-yl-4H-chromen-4-id-2-one;3-quinolin-2-yl-4H-chromen-4-id-2-one
PubChem CID160918617
Molecular FormulaC102H66F3Ir3N8O8PtS2-7
Molecular Weight2424.55 g/mol
Exact Mass2425.30
IUPAC Name3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;7-(diethylamino)-3-pyridin-2-yl-4H-chromen-4-id-2-one;tris(iridium);2-phenylpyridine;2-phenyl-5-(trifluoromethyl)pyridine;platinum;3-pyridin-2-yl-4H-chromen-4-id-2-one;3-quinolin-2-yl-4H-chromen-4-id-2-one
SMILESCCN(CC)c1ccc2[c-]c(-c3ccccn3)c(=O)oc2c1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.O=c1oc2ccccc2[c-]c1-c1ccc2ccccc2n1.O=c1oc2ccccc2[c-]c1-c1ccccn1.O=c1oc2ccccc2[c-]c1-c1nc2ccccc2s1.[Ir].[Ir].[Ir].[Pt].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C18H17N2O2.C18H10NO2.C16H8NO2S.C14H8NO2.C13H8NS.C12H7F3N.C11H8N.3Ir.Pt/c1-3-20(4-2)14-9-8-13-11-15(16-7-5-6-10-19-16)18(21)22-17(13)12-14;20-18-14(11-13-6-2-4-8-17(13)21-18)16-10-9-12-5-1-3-7-15(12)19-16;18-16-11(9-10-5-1-3-7-13(10)19-16)15-17-12-6-2-4-8-14(12)20-15;16-14-11(12-6-3-4-8-15-12)9-10-5-1-2-7-13(10)17-14;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h5-10,12H,3-4H2,1-2H3;1-10H;1-8H;1-8H;1-8H;1-4,6-8H;1-6,8-9H;;;;/q7*-1;;;;
InChIKeyMXPRIMABTJVASI-UHFFFAOYSA-N
XLogP23.70
TPSA214.31 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002424.55
LogP ≤ 523.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;7-(diethylamino)-3-pyridin-2-yl-4H-chromen-4-id-2-one;tris(iridium);2-phenylpyridine;2-phenyl-5-(trifluoromethyl)pyridine;platinum;3-pyridin-2-yl-4H-chromen-4-id-2-one;3-quinolin-2-yl-4H-chromen-4-id-2-one with MolForge

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Related Compounds

10H-benzo[h]quinolin-10-ide;3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;7-(diethylamino)-3-pyridin-2-yl-4H-chromen-4-id-2-one;iridium;bis(2-phenylpyridine);2-phenyl-5-(trifluoromethyl)pyridine;tetrakis(platinum(2+));bis(3-pyridin-2-yl-4H-chromen-4-id-2-one);3-quinolin-2-yl-4H-chromen-4-id-2-one;2-(3H-thiophen-3-id-2-yl)-1,3-benzothiazole
CID 157119098
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
10H-benzo[h]quinolin-10-ide;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4H-chromen-4-id-2-one;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-(1,5-dimethyl-3H-pyrrol-3-id-2-yl)pyridine;ethane;dodecakis(iridium);methoxymethane;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-phenylquinoline;2-(3H-thiophen-3-id-2-yl)pyridine;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 158931378
3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-phenyl-1,3-benzothiazole;2-phenylpyridine;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 159193013
3-(1,3-benzothiazol-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 159619829
10H-benzo[h]quinolin-10-ide;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4H-chromen-4-id-2-one;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;carbanide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(1,5-dimethyl-3H-pyrrol-3-id-2-yl)pyridine;methoxymethane;2-phenyl-1,3-benzothiazole;5-phenyl-2-phenyl-1,3-oxazole;2-phenylquinoline;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 159715212
3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;pentakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzothiazole;1-(3H-naphthalen-3-id-2-yl)isoquinoline;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 159747604
bis(10H-benzo[h]quinolin-10-ide);3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-(3,5-difluorobenzene-6-id-1-yl)isoquinoline;1-(4-fluorobenzene-6-id-1-yl)isoquinoline;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;hexakis(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(2H-naphthalen-2-id-1-yl)-1,3-benzoxazole;platinum;2-(3H-thiophen-3-id-2-yl)quinoline
CID 160118845
3-(1,3-benzothiazol-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-(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 160226392
10H-benzo[h]quinolin-10-ide;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4H-chromen-4-id-2-one;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;carbanide;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(1,5-dimethyl-3H-pyrrol-3-id-2-yl)pyridine;ethane;methoxymethane;2-phenyl-1,3-benzothiazole;2-phenylpyridine;2-phenylquinoline;platinum;2-(3H-thiophen-3-id-2-yl)pyridine;2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine
CID 160703119
5-(7-Tert-butylbenzo[g][1,3]benzothiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(7-tert-butylbenzo[g][1,3]benzothiazol-2-yl)-10,10,16,16-tetramethyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile;5-(7-tert-butylbenzo[g][1,3]benzothiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(7-tert-butyl-1,1-dimethylbenzo[e]indol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
CID 161825972
3-(1,3-benzothiazol-2-yl)-7-(dimethylamino)-4H-chromen-4-id-2-one;tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-(3H-naphthalen-3-id-2-yl)isoquinoline;3-(2H-naphthalen-2-id-1-yl)isoquinoline;1-(3H-pyridin-3-id-4-yl)isoquinoline;1-(3H-thiophen-3-id-2-yl)isoquinoline
CID 157067083

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;7-(diethylamino)-3-pyridin-2-yl-4H-chromen-4-id-2-one;tris(iridium);2-phenylpyridine;2-phenyl-5-(trifluoromethyl)pyridine;platinum;3-pyridin-2-yl-4H-chromen-4-id-2-one;3-quinolin-2-yl-4H-chromen-4-id-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;7-(diethylamino)-3-pyridin-2-yl-4H-chromen-4-id-2-one;tris(iridium);2-phenylpyridine;2-phenyl-5-(trifluoromethyl)pyridine;platinum;3-pyridin-2-yl-4H-chromen-4-id-2-one;3-quinolin-2-yl-4H-chromen-4-id-2-one (CID 160918617) is 3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;7-(diethylamino)-3-pyridin-2-yl-4H-chromen-4-id-2-one;tris(iridium);2-phenylpyridine;2-phenyl-5-(trifluoromethyl)pyridine;platinum;3-pyridin-2-yl-4H-chromen-4-id-2-one;3-quinolin-2-yl-4H-chromen-4-id-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;7-(diethylamino)-3-pyridin-2-yl-4H-chromen-4-id-2-one;tris(iridium);2-phenylpyridine;2-phenyl-5-(trifluoromethyl)pyridine;platinum;3-pyridin-2-yl-4H-chromen-4-id-2-one;3-quinolin-2-yl-4H-chromen-4-id-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;7-(diethylamino)-3-pyridin-2-yl-4H-chromen-4-id-2-one;tris(iridium);2-phenylpyridine;2-phenyl-5-(trifluoromethyl)pyridine;platinum;3-pyridin-2-yl-4H-chromen-4-id-2-one;3-quinolin-2-yl-4H-chromen-4-id-2-one is CCN(CC)c1ccc2[c-]c(-c3ccccn3)c(=O)oc2c1.FC(F)(F)c1ccc(-c2[c-]cccc2)nc1.O=c1oc2ccccc2[c-]c1-c1ccc2ccccc2n1.O=c1oc2ccccc2[c-]c1-c1ccccn1.O=c1oc2ccccc2[c-]c1-c1nc2ccccc2s1.[Ir].[Ir].[Ir].[Pt].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;7-(diethylamino)-3-pyridin-2-yl-4H-chromen-4-id-2-one;tris(iridium);2-phenylpyridine;2-phenyl-5-(trifluoromethyl)pyridine;platinum;3-pyridin-2-yl-4H-chromen-4-id-2-one;3-quinolin-2-yl-4H-chromen-4-id-2-one?
The InChIKey is MXPRIMABTJVASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2O2.C18H10NO2.C16H8NO2S.C14H8NO2.C13H8NS.C12H7F3N.C11H8N.3Ir.Pt/c1-3-20(4-2)14-9-8-13-11-15(16-7-5-6-10-19-16)18(21)22-17(13)12-14;20-18-14(11-13-6-2-4-8-17(13)21-18)16-10-9-12-5-1-3-7-15(12)19-16;18-16-11(9-10-5-1-3-7-13(10)19-16)15-17-12-6-2-4-8-14(12)20-15;16-14-11(12-6-3-4-8-15-12)9-10-5-1-2-7-13(10)17-14;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;13-12(14,15)10-6-7-11(16-8-10)9-4-2-1-3-5-9;1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h5-10,12H,3-4H2,1-2H3;1-10H;1-8H;1-8H;1-8H;1-4,6-8H;1-6,8-9H;;;;/q7*-1;;;;.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;7-(diethylamino)-3-pyridin-2-yl-4H-chromen-4-id-2-one;tris(iridium);2-phenylpyridine;2-phenyl-5-(trifluoromethyl)pyridine;platinum;3-pyridin-2-yl-4H-chromen-4-id-2-one;3-quinolin-2-yl-4H-chromen-4-id-2-one?
3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;7-(diethylamino)-3-pyridin-2-yl-4H-chromen-4-id-2-one;tris(iridium);2-phenylpyridine;2-phenyl-5-(trifluoromethyl)pyridine;platinum;3-pyridin-2-yl-4H-chromen-4-id-2-one;3-quinolin-2-yl-4H-chromen-4-id-2-one has a molecular weight of 2424.55 g/mol, XLogP of 23.70, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;2-(3H-1-benzothiophen-3-id-2-yl)pyridine;7-(diethylamino)-3-pyridin-2-yl-4H-chromen-4-id-2-one;tris(iridium);2-phenylpyridine;2-phenyl-5-(trifluoromethyl)pyridine;platinum;3-pyridin-2-yl-4H-chromen-4-id-2-one;3-quinolin-2-yl-4H-chromen-4-id-2-one is sourced from PubChem (CID 160918617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).