3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4H-chromen-4-id-2-one;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;6-(4-fluorobenzene-6-id-1-yl)phenanthridine;2-(2-fluorobenzene-6-id-1-yl)quinoline;5-fluoro-1-phenylisoquinoline;decakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;5-phenyl-2-phenyl-1,3-oxazole;2-(3H-thiophen-3-id-2-yl)pyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole

C148H96F8Ir10N12O3S2-10 — CID 158451142

About 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4H-chromen-4-id-2-one;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;6-(4-fluorobenzene-6-id-1-yl)phenanthridine;2-(2-fluorobenzene-6-id-1-yl)quinoline;5-fluoro-1-phenylisoquinoline;decakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;5-phenyl-2-phenyl-1,3-oxazole;2-(3H-thiophen-3-id-2-yl)pyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole

3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4H-chromen-4-id-2-one;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;6-(4-fluorobenzene-6-id-1-yl)phenanthridine;2-(2-fluorobenzene-6-id-1-yl)quinoline;5-fluoro-1-phenylisoquinoline;decakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;5-phenyl-2-phenyl-1,3-oxazole;2-(3H-thiophen-3-id-2-yl)pyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole (PubChem CID 158451142) has the molecular formula C148H96F8Ir10N12O3S2-10 and a molecular weight of 4228.76 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4H-chromen-4-id-2-one;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;6-(4-fluorobenzene-6-id-1-yl)phenanthridine;2-(2-fluorobenzene-6-id-1-yl)quinoline;5-fluoro-1-phenylisoquinoline;decakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;5-phenyl-2-phenyl-1,3-oxazole;2-(3H-thiophen-3-id-2-yl)pyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole.

Molecular Properties

• Compound Name: 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4H-chromen-4-id-2-one;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;6-(4-fluorobenzene-6-id-1-yl)phenanthridine;2-(2-fluorobenzene-6-id-1-yl)quinoline;5-fluoro-1-phenylisoquinoline;decakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;5-phenyl-2-phenyl-1,3-oxazole;2-(3H-thiophen-3-id-2-yl)pyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
• PubChem CID: 158451142
• Molecular Formula: C148H96F8Ir10N12O3S2-10
• Molecular Weight: 4228.76 g/mol
• Exact Mass: 4234.34
• IUPAC Name: 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4H-chromen-4-id-2-one;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;6-(4-fluorobenzene-6-id-1-yl)phenanthridine;2-(2-fluorobenzene-6-id-1-yl)quinoline;5-fluoro-1-phenylisoquinoline;decakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;5-phenyl-2-phenyl-1,3-oxazole;2-(3H-thiophen-3-id-2-yl)pyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole
• SMILES: CCN(CC)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.FC(F)(F)c1c[c-]c(-n2cccn2)cc1.Fc1c[c-]c(-c2ccc3ccccc3n2)c(F)c1.Fc1c[c-]c(-c2nc3ccccc3c3ccccc23)cc1.Fc1ccc[c-]c1-c1ccc2ccccc2n1.Fc1cccc2c(-c3[c-]cccc3)nccc12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ncc(-c2ccccc2)o1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccsc1-c1ccccn1
• InChI: InChI=1S/C20H17N2O2S.C19H11FN.C15H8F2N.2C15H9FN.C15H10NO.2C15H10N.C10H6F3N2.C9H6NS.10Ir/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;20-14-11-9-13(10-12-14)19-17-7-2-1-5-15(17)16-6-3-4-8-18(16)21-19;16-11-6-7-12(13(17)9-11)15-8-5-10-3-1-2-4-14(10)18-15;16-13-7-3-2-6-12(13)15-10-9-11-5-1-4-8-14(11)17-15;16-14-8-4-7-13-12(14)9-10-17-15(13)11-5-2-1-3-6-11;1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;11-10(12,13)8-2-4-9(5-3-8)15-7-1-6-14-15;1-2-6-10-8(4-1)9-5-3-7-11-9;;;;;;;;;;/h5-10,12H,3-4H2,1-2H3;1-9,11-12H;1-6,8-9H;2*1-5,7-10H;1-9,11H;1-8,10-11H;1-7,9-11H;1-4,6-7H;1-4,6-7H;;;;;;;;;;/q10*-1
• InChIKey: MHXCEVOLKLSJSF-UHFFFAOYSA-N
• XLogP: 37.86
• TPSA: 180.42 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4228.76
LogP ≤ 5	37.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4H-chromen-4-id-2-one;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;6-(4-fluorobenzene-6-id-1-yl)phenanthridine;2-(2-fluorobenzene-6-id-1-yl)quinoline;5-fluoro-1-phenylisoquinoline;decakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;5-phenyl-2-phenyl-1,3-oxazole;2-(3H-thiophen-3-id-2-yl)pyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole?

The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4H-chromen-4-id-2-one;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;6-(4-fluorobenzene-6-id-1-yl)phenanthridine;2-(2-fluorobenzene-6-id-1-yl)quinoline;5-fluoro-1-phenylisoquinoline;decakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;5-phenyl-2-phenyl-1,3-oxazole;2-(3H-thiophen-3-id-2-yl)pyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole (CID 158451142) is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4H-chromen-4-id-2-one;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;6-(4-fluorobenzene-6-id-1-yl)phenanthridine;2-(2-fluorobenzene-6-id-1-yl)quinoline;5-fluoro-1-phenylisoquinoline;decakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;5-phenyl-2-phenyl-1,3-oxazole;2-(3H-thiophen-3-id-2-yl)pyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole.

What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4H-chromen-4-id-2-one;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;6-(4-fluorobenzene-6-id-1-yl)phenanthridine;2-(2-fluorobenzene-6-id-1-yl)quinoline;5-fluoro-1-phenylisoquinoline;decakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;5-phenyl-2-phenyl-1,3-oxazole;2-(3H-thiophen-3-id-2-yl)pyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole?

The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4H-chromen-4-id-2-one;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;6-(4-fluorobenzene-6-id-1-yl)phenanthridine;2-(2-fluorobenzene-6-id-1-yl)quinoline;5-fluoro-1-phenylisoquinoline;decakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;5-phenyl-2-phenyl-1,3-oxazole;2-(3H-thiophen-3-id-2-yl)pyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole is CCN(CC)c1ccc2[c-]c(-c3nc4ccccc4s3)c(=O)oc2c1.FC(F)(F)c1c[c-]c(-n2cccn2)cc1.Fc1c[c-]c(-c2ccc3ccccc3n2)c(F)c1.Fc1c[c-]c(-c2nc3ccccc3c3ccccc23)cc1.Fc1ccc[c-]c1-c1ccc2ccccc2n1.Fc1cccc2c(-c3[c-]cccc3)nccc12.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccccc1-c1ncc(-c2ccccc2)o1.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccsc1-c1ccccn1.

What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4H-chromen-4-id-2-one;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;6-(4-fluorobenzene-6-id-1-yl)phenanthridine;2-(2-fluorobenzene-6-id-1-yl)quinoline;5-fluoro-1-phenylisoquinoline;decakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;5-phenyl-2-phenyl-1,3-oxazole;2-(3H-thiophen-3-id-2-yl)pyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole?

The InChIKey is MHXCEVOLKLSJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N2O2S.C19H11FN.C15H8F2N.2C15H9FN.C15H10NO.2C15H10N.C10H6F3N2.C9H6NS.10Ir/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19;20-14-11-9-13(10-12-14)19-17-7-2-1-5-15(17)16-6-3-4-8-18(16)21-19;16-11-6-7-12(13(17)9-11)15-8-5-10-3-1-2-4-14(10)18-15;16-13-7-3-2-6-12(13)15-10-9-11-5-1-4-8-14(11)17-15;16-14-8-4-7-13-12(14)9-10-17-15(13)11-5-2-1-3-6-11;1-3-7-12(8-4-1)14-11-16-15(17-14)13-9-5-2-6-10-13;1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;11-10(12,13)8-2-4-9(5-3-8)15-7-1-6-14-15;1-2-6-10-8(4-1)9-5-3-7-11-9;;;;;;;;;;/h5-10,12H,3-4H2,1-2H3;1-9,11-12H;1-6,8-9H;2*1-5,7-10H;1-9,11H;1-8,10-11H;1-7,9-11H;1-4,6-7H;1-4,6-7H;;;;;;;;;;/q10*-1;;;;;;;;;;.

What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4H-chromen-4-id-2-one;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;6-(4-fluorobenzene-6-id-1-yl)phenanthridine;2-(2-fluorobenzene-6-id-1-yl)quinoline;5-fluoro-1-phenylisoquinoline;decakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;5-phenyl-2-phenyl-1,3-oxazole;2-(3H-thiophen-3-id-2-yl)pyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole?

3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4H-chromen-4-id-2-one;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;6-(4-fluorobenzene-6-id-1-yl)phenanthridine;2-(2-fluorobenzene-6-id-1-yl)quinoline;5-fluoro-1-phenylisoquinoline;decakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;5-phenyl-2-phenyl-1,3-oxazole;2-(3H-thiophen-3-id-2-yl)pyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole has a molecular weight of 4228.76 g/mol, XLogP of 37.86, 14 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4H-chromen-4-id-2-one;2-(2,4-difluorobenzene-6-id-1-yl)quinoline;6-(4-fluorobenzene-6-id-1-yl)phenanthridine;2-(2-fluorobenzene-6-id-1-yl)quinoline;5-fluoro-1-phenylisoquinoline;decakis(iridium);2-(2H-naphthalen-2-id-1-yl)pyridine;1-phenylisoquinoline;5-phenyl-2-phenyl-1,3-oxazole;2-(3H-thiophen-3-id-2-yl)pyridine;1-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazole is sourced from PubChem (CID 158451142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).