2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,2-dimethyl-1-pyrrol-1-id-2-ylpropan-1-one;hexakis(iridium);(5-methylpyrrol-1-id-2-yl)-phenylmethanone;tris(2-phenylpyridine);1-[3-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone;bis(1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone);2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone

C117H81F25Ir6N12O6-12 — CID 158000500

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,2-dimethyl-1-pyrrol-1-id-2-ylpropan-1-one;hexakis(iridium);(5-methylpyrrol-1-id-2-yl)-phenylmethanone;tris(2-phenylpyridine);1-[3-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone;bis(1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone);2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,2-dimethyl-1-pyrrol-1-id-2-ylpropan-1-one;hexakis(iridium);(5-methylpyrrol-1-id-2-yl)-phenylmethanone;tris(2-phenylpyridine);1-[3-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone;bis(1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone);2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone (PubChem CID 158000500) has the molecular formula C117H81F25Ir6N12O6-12 and a molecular weight of 3379.26 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,2-dimethyl-1-pyrrol-1-id-2-ylpropan-1-one;hexakis(iridium);(5-methylpyrrol-1-id-2-yl)-phenylmethanone;tris(2-phenylpyridine);1-[3-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone;bis(1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone);2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,2-dimethyl-1-pyrrol-1-id-2-ylpropan-1-one;hexakis(iridium);(5-methylpyrrol-1-id-2-yl)-phenylmethanone;tris(2-phenylpyridine);1-[3-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone;bis(1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone);2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
• PubChem CID: 158000500
• Molecular Formula: C117H81F25Ir6N12O6-12
• Molecular Weight: 3379.26 g/mol
• Exact Mass: 3382.38
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,2-dimethyl-1-pyrrol-1-id-2-ylpropan-1-one;hexakis(iridium);(5-methylpyrrol-1-id-2-yl)-phenylmethanone;tris(2-phenylpyridine);1-[3-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone;bis(1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone);2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone
• SMILES: CC(=O)c1[n-]ccc1C(F)(F)F.CC(=O)c1cc(C(F)(F)F)c[n-]1.CC(=O)c1cc(C(F)(F)F)c[n-]1.CC(C)(C)C(=O)c1ccc[n-]1.Cc1ccc(C(=O)c2ccccc2)[n-]1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(c1cc(C(F)(F)F)c[n-]1)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C13H6F6N.C12H11NO.2C11H6F2N.3C11H8N.C9H13NO.C7H3F6NO.3C7H6F3NO.6Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-9-7-8-11(13-9)12(14)10-5-3-2-4-6-10;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-9(2,3)8(11)7-5-4-6-10-7;8-6(9,10)3-1-4(14-2-3)5(15)7(11,12)13;2*1-4(12)6-2-5(3-11-6)7(8,9)10;1-4(12)6-5(2-3-11-6)7(8,9)10;;;;;;/h1-5,7H;2-8H,1H3,(H,13,14);2*1-4,6-7H;3*1-6,8-9H;4-6H,1-3H3,(H,10,11);1-2H,(H,14,15);3*2-3H,1H3,(H,11,12);;;;;;/q-1;;5*-1;;;;;;;;;;;/p-6
• InChIKey: ZNLOJQSXCUCBIJ-UHFFFAOYSA-H
• XLogP: 29.93
• TPSA: 264.36 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3379.26
LogP ≤ 5	29.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,2-dimethyl-1-pyrrol-1-id-2-ylpropan-1-one;hexakis(iridium);(5-methylpyrrol-1-id-2-yl)-phenylmethanone;tris(2-phenylpyridine);1-[3-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone;bis(1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone);2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,2-dimethyl-1-pyrrol-1-id-2-ylpropan-1-one;hexakis(iridium);(5-methylpyrrol-1-id-2-yl)-phenylmethanone;tris(2-phenylpyridine);1-[3-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone;bis(1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone);2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone (CID 158000500) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,2-dimethyl-1-pyrrol-1-id-2-ylpropan-1-one;hexakis(iridium);(5-methylpyrrol-1-id-2-yl)-phenylmethanone;tris(2-phenylpyridine);1-[3-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone;bis(1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone);2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,2-dimethyl-1-pyrrol-1-id-2-ylpropan-1-one;hexakis(iridium);(5-methylpyrrol-1-id-2-yl)-phenylmethanone;tris(2-phenylpyridine);1-[3-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone;bis(1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone);2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,2-dimethyl-1-pyrrol-1-id-2-ylpropan-1-one;hexakis(iridium);(5-methylpyrrol-1-id-2-yl)-phenylmethanone;tris(2-phenylpyridine);1-[3-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone;bis(1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone);2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone is CC(=O)c1[n-]ccc1C(F)(F)F.CC(=O)c1cc(C(F)(F)F)c[n-]1.CC(=O)c1cc(C(F)(F)F)c[n-]1.CC(C)(C)C(=O)c1ccc[n-]1.Cc1ccc(C(=O)c2ccccc2)[n-]1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(c1cc(C(F)(F)F)c[n-]1)C(F)(F)F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,2-dimethyl-1-pyrrol-1-id-2-ylpropan-1-one;hexakis(iridium);(5-methylpyrrol-1-id-2-yl)-phenylmethanone;tris(2-phenylpyridine);1-[3-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone;bis(1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone);2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?

The InChIKey is ZNLOJQSXCUCBIJ-UHFFFAOYSA-H. The full InChI is InChI=1S/C13H6F6N.C12H11NO.2C11H6F2N.3C11H8N.C9H13NO.C7H3F6NO.3C7H6F3NO.6Ir/c14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;1-9-7-8-11(13-9)12(14)10-5-3-2-4-6-10;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-9(2,3)8(11)7-5-4-6-10-7;8-6(9,10)3-1-4(14-2-3)5(15)7(11,12)13;2*1-4(12)6-2-5(3-11-6)7(8,9)10;1-4(12)6-5(2-3-11-6)7(8,9)10;;;;;;/h1-5,7H;2-8H,1H3,(H,13,14);2*1-4,6-7H;3*1-6,8-9H;4-6H,1-3H3,(H,10,11);1-2H,(H,14,15);3*2-3H,1H3,(H,11,12);;;;;;/q-1;;5*-1;;;;;;;;;;;/p-6.

What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,2-dimethyl-1-pyrrol-1-id-2-ylpropan-1-one;hexakis(iridium);(5-methylpyrrol-1-id-2-yl)-phenylmethanone;tris(2-phenylpyridine);1-[3-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone;bis(1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone);2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone?

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,2-dimethyl-1-pyrrol-1-id-2-ylpropan-1-one;hexakis(iridium);(5-methylpyrrol-1-id-2-yl)-phenylmethanone;tris(2-phenylpyridine);1-[3-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone;bis(1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone);2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone has a molecular weight of 3379.26 g/mol, XLogP of 29.93, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,2-dimethyl-1-pyrrol-1-id-2-ylpropan-1-one;hexakis(iridium);(5-methylpyrrol-1-id-2-yl)-phenylmethanone;tris(2-phenylpyridine);1-[3-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone;bis(1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone);2,2,2-trifluoro-1-[4-(trifluoromethyl)pyrrol-1-id-2-yl]ethanone is sourced from PubChem (CID 158000500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).