2-(4-tert-butyl-2H-imidazol-2-id-1-yl)-1,3-benzothiazole;1-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;3-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);2-phenylpyridine;2-[4-(trifluoromethyl)-2H-pyrrol-2-id-1-yl]pyridine

C90H80F5Ir5N16S-7 — CID 158607463

About 2-(4-tert-butyl-2H-imidazol-2-id-1-yl)-1,3-benzothiazole;1-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;3-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);2-phenylpyridine;2-[4-(trifluoromethyl)-2H-pyrrol-2-id-1-yl]pyridine

2-(4-tert-butyl-2H-imidazol-2-id-1-yl)-1,3-benzothiazole;1-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;3-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);2-phenylpyridine;2-[4-(trifluoromethyl)-2H-pyrrol-2-id-1-yl]pyridine (PubChem CID 158607463) has the molecular formula C90H80F5Ir5N16S-7 and a molecular weight of 2473.88 g/mol. Its IUPAC name is 2-(4-tert-butyl-2H-imidazol-2-id-1-yl)-1,3-benzothiazole;1-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;3-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);2-phenylpyridine;2-[4-(trifluoromethyl)-2H-pyrrol-2-id-1-yl]pyridine.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-2H-imidazol-2-id-1-yl)-1,3-benzothiazole;1-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;3-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);2-phenylpyridine;2-[4-(trifluoromethyl)-2H-pyrrol-2-id-1-yl]pyridine
• PubChem CID: 158607463
• Molecular Formula: C90H80F5Ir5N16S-7
• Molecular Weight: 2473.88 g/mol
• Exact Mass: 2476.46
• IUPAC Name: 2-(4-tert-butyl-2H-imidazol-2-id-1-yl)-1,3-benzothiazole;1-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;3-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);2-phenylpyridine;2-[4-(trifluoromethyl)-2H-pyrrol-2-id-1-yl]pyridine
• SMILES: CC(C)(C)c1c[c-]n(-c2cc3ccccc3cn2)n1.CC(C)(C)c1c[c-]n(-c2ccccn2)n1.CC(C)(C)c1c[c-]n(-c2nccc3ccccc23)n1.CC(C)(C)c1cn(-c2nc3ccccc3s2)[c-]n1.FC(F)(F)c1c[c-]n(-c2ccccn2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/2C16H16N3.C14H14N3S.C12H14N3.C11H6F2N.C11H8N.C10H6F3N2.5Ir/c1-16(2,3)14-9-11-19(18-14)15-13-7-5-4-6-12(13)8-10-17-15;1-16(2,3)14-8-9-19(18-14)15-10-12-6-4-5-7-13(12)11-17-15;1-14(2,3)12-8-17(9-15-12)13-16-10-6-4-5-7-11(10)18-13;1-12(2,3)10-7-9-15(14-10)11-6-4-5-8-13-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-10(12,13)8-4-6-15(7-8)9-3-1-2-5-14-9;;;;;/h4-10H,1-3H3;4-8,10-11H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;1-4,6-7H;1-6,8-9H;1-5,7H;;;;;/q7*-1
• InChIKey: NZOIVGGGDSVDTA-UHFFFAOYSA-N
• XLogP: 21.04
• TPSA: 166.44 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2473.88
LogP ≤ 5	21.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2H-imidazol-2-id-1-yl)-1,3-benzothiazole;1-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;3-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);2-phenylpyridine;2-[4-(trifluoromethyl)-2H-pyrrol-2-id-1-yl]pyridine?

The IUPAC name of 2-(4-tert-butyl-2H-imidazol-2-id-1-yl)-1,3-benzothiazole;1-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;3-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);2-phenylpyridine;2-[4-(trifluoromethyl)-2H-pyrrol-2-id-1-yl]pyridine (CID 158607463) is 2-(4-tert-butyl-2H-imidazol-2-id-1-yl)-1,3-benzothiazole;1-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;3-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);2-phenylpyridine;2-[4-(trifluoromethyl)-2H-pyrrol-2-id-1-yl]pyridine.

What is the SMILES notation for 2-(4-tert-butyl-2H-imidazol-2-id-1-yl)-1,3-benzothiazole;1-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;3-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);2-phenylpyridine;2-[4-(trifluoromethyl)-2H-pyrrol-2-id-1-yl]pyridine?

The canonical SMILES for 2-(4-tert-butyl-2H-imidazol-2-id-1-yl)-1,3-benzothiazole;1-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;3-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);2-phenylpyridine;2-[4-(trifluoromethyl)-2H-pyrrol-2-id-1-yl]pyridine is CC(C)(C)c1c[c-]n(-c2cc3ccccc3cn2)n1.CC(C)(C)c1c[c-]n(-c2ccccn2)n1.CC(C)(C)c1c[c-]n(-c2nccc3ccccc23)n1.CC(C)(C)c1cn(-c2nc3ccccc3s2)[c-]n1.FC(F)(F)c1c[c-]n(-c2ccccn2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-(4-tert-butyl-2H-imidazol-2-id-1-yl)-1,3-benzothiazole;1-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;3-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);2-phenylpyridine;2-[4-(trifluoromethyl)-2H-pyrrol-2-id-1-yl]pyridine?

The InChIKey is NZOIVGGGDSVDTA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H16N3.C14H14N3S.C12H14N3.C11H6F2N.C11H8N.C10H6F3N2.5Ir/c1-16(2,3)14-9-11-19(18-14)15-13-7-5-4-6-12(13)8-10-17-15;1-16(2,3)14-8-9-19(18-14)15-10-12-6-4-5-7-13(12)11-17-15;1-14(2,3)12-8-17(9-15-12)13-16-10-6-4-5-7-11(10)18-13;1-12(2,3)10-7-9-15(14-10)11-6-4-5-8-13-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;1-2-6-10(7-3-1)11-8-4-5-9-12-11;11-10(12,13)8-4-6-15(7-8)9-3-1-2-5-14-9;;;;;/h4-10H,1-3H3;4-8,10-11H,1-3H3;4-8H,1-3H3;4-8H,1-3H3;1-4,6-7H;1-6,8-9H;1-5,7H;;;;;/q7*-1;;;;;.

What are the key properties of 2-(4-tert-butyl-2H-imidazol-2-id-1-yl)-1,3-benzothiazole;1-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;3-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);2-phenylpyridine;2-[4-(trifluoromethyl)-2H-pyrrol-2-id-1-yl]pyridine?

2-(4-tert-butyl-2H-imidazol-2-id-1-yl)-1,3-benzothiazole;1-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;3-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);2-phenylpyridine;2-[4-(trifluoromethyl)-2H-pyrrol-2-id-1-yl]pyridine has a molecular weight of 2473.88 g/mol, XLogP of 21.04, 7 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butyl-2H-imidazol-2-id-1-yl)-1,3-benzothiazole;1-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;3-(3-tert-butyl-5H-pyrazol-5-id-1-yl)isoquinoline;2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;pentakis(iridium);2-phenylpyridine;2-[4-(trifluoromethyl)-2H-pyrrol-2-id-1-yl]pyridine is sourced from PubChem (CID 158607463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).