2-(trifluoromethyl)-27,29,56-trioxa-24,32-diaza-28-aluminaundecacyclo[26.25.3.222,25.111,15.143,47.04,55.05,10.016,21.031,36.037,42.048,53]hexaconta-1,3,5,7,9,11,13,15(60),16,18,20,22,24,31(36),32,34,37,39,41,43(57),44,46,48,50,52,54,58-heptacosaene-26,30-dione

C55H32AlF3N2O5 — CID 58621434

About 2-(trifluoromethyl)-27,29,56-trioxa-24,32-diaza-28-aluminaundecacyclo[26.25.3.222,25.111,15.143,47.04,55.05,10.016,21.031,36.037,42.048,53]hexaconta-1,3,5,7,9,11,13,15(60),16,18,20,22,24,31(36),32,34,37,39,41,43(57),44,46,48,50,52,54,58-heptacosaene-26,30-dione

2-(trifluoromethyl)-27,29,56-trioxa-24,32-diaza-28-aluminaundecacyclo[26.25.3.222,25.111,15.143,47.04,55.05,10.016,21.031,36.037,42.048,53]hexaconta-1,3,5,7,9,11,13,15(60),16,18,20,22,24,31(36),32,34,37,39,41,43(57),44,46,48,50,52,54,58-heptacosaene-26,30-dione (PubChem CID 58621434) has the molecular formula C55H32AlF3N2O5 and a molecular weight of 884.85 g/mol. Its IUPAC name is 2-(trifluoromethyl)-27,29,56-trioxa-24,32-diaza-28-aluminaundecacyclo[26.25.3.222,25.111,15.143,47.04,55.05,10.016,21.031,36.037,42.048,53]hexaconta-1,3,5,7,9,11,13,15(60),16,18,20,22,24,31(36),32,34,37,39,41,43(57),44,46,48,50,52,54,58-heptacosaene-26,30-dione.

Molecular Properties

• Compound Name: 2-(trifluoromethyl)-27,29,56-trioxa-24,32-diaza-28-aluminaundecacyclo[26.25.3.222,25.111,15.143,47.04,55.05,10.016,21.031,36.037,42.048,53]hexaconta-1,3,5,7,9,11,13,15(60),16,18,20,22,24,31(36),32,34,37,39,41,43(57),44,46,48,50,52,54,58-heptacosaene-26,30-dione
• PubChem CID: 58621434
• Molecular Formula: C55H32AlF3N2O5
• Molecular Weight: 884.85 g/mol
• Exact Mass: 884.21
• IUPAC Name: 2-(trifluoromethyl)-27,29,56-trioxa-24,32-diaza-28-aluminaundecacyclo[26.25.3.222,25.111,15.143,47.04,55.05,10.016,21.031,36.037,42.048,53]hexaconta-1,3,5,7,9,11,13,15(60),16,18,20,22,24,31(36),32,34,37,39,41,43(57),44,46,48,50,52,54,58-heptacosaene-26,30-dione
• SMILES: O=C1O[Al]2OC(=O)c3ncccc3-c3ccccc3-c3cccc(c3)-c3ccccc3-c3cc(c(cc3C(F)(F)F)-c3ccccc3-c3cccc(c3)-c3ccccc3-c3ccc1nc3)O2
• InChI: InChI=1S/C55H35F3N2O5.Al/c56-55(57,58)49-30-48(45-23-8-5-19-41(45)36-15-9-12-33(28-36)38-16-1-2-20-42(38)37-25-26-50(53(62)63)60-32-37)51(61)31-47(49)44-22-7-4-18-40(44)35-14-10-13-34(29-35)39-17-3-6-21-43(39)46-24-11-27-59-52(46)54(64)65;/h1-32,61H,(H,62,63)(H,64,65);/q;+3/p-3
• InChIKey: BQGLDLZAOHTJMI-UHFFFAOYSA-K
• XLogP: 13.54
• TPSA: 87.61 Ų
• H-Bond Acceptors: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.85
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-27,29,56-trioxa-24,32-diaza-28-aluminaundecacyclo[26.25.3.222,25.111,15.143,47.04,55.05,10.016,21.031,36.037,42.048,53]hexaconta-1,3,5,7,9,11,13,15(60),16,18,20,22,24,31(36),32,34,37,39,41,43(57),44,46,48,50,52,54,58-heptacosaene-26,30-dione?

The IUPAC name of 2-(trifluoromethyl)-27,29,56-trioxa-24,32-diaza-28-aluminaundecacyclo[26.25.3.222,25.111,15.143,47.04,55.05,10.016,21.031,36.037,42.048,53]hexaconta-1,3,5,7,9,11,13,15(60),16,18,20,22,24,31(36),32,34,37,39,41,43(57),44,46,48,50,52,54,58-heptacosaene-26,30-dione (CID 58621434) is 2-(trifluoromethyl)-27,29,56-trioxa-24,32-diaza-28-aluminaundecacyclo[26.25.3.222,25.111,15.143,47.04,55.05,10.016,21.031,36.037,42.048,53]hexaconta-1,3,5,7,9,11,13,15(60),16,18,20,22,24,31(36),32,34,37,39,41,43(57),44,46,48,50,52,54,58-heptacosaene-26,30-dione.

What is the SMILES notation for 2-(trifluoromethyl)-27,29,56-trioxa-24,32-diaza-28-aluminaundecacyclo[26.25.3.222,25.111,15.143,47.04,55.05,10.016,21.031,36.037,42.048,53]hexaconta-1,3,5,7,9,11,13,15(60),16,18,20,22,24,31(36),32,34,37,39,41,43(57),44,46,48,50,52,54,58-heptacosaene-26,30-dione?

The canonical SMILES for 2-(trifluoromethyl)-27,29,56-trioxa-24,32-diaza-28-aluminaundecacyclo[26.25.3.222,25.111,15.143,47.04,55.05,10.016,21.031,36.037,42.048,53]hexaconta-1,3,5,7,9,11,13,15(60),16,18,20,22,24,31(36),32,34,37,39,41,43(57),44,46,48,50,52,54,58-heptacosaene-26,30-dione is O=C1O[Al]2OC(=O)c3ncccc3-c3ccccc3-c3cccc(c3)-c3ccccc3-c3cc(c(cc3C(F)(F)F)-c3ccccc3-c3cccc(c3)-c3ccccc3-c3ccc1nc3)O2.

What is the InChIKey of 2-(trifluoromethyl)-27,29,56-trioxa-24,32-diaza-28-aluminaundecacyclo[26.25.3.222,25.111,15.143,47.04,55.05,10.016,21.031,36.037,42.048,53]hexaconta-1,3,5,7,9,11,13,15(60),16,18,20,22,24,31(36),32,34,37,39,41,43(57),44,46,48,50,52,54,58-heptacosaene-26,30-dione?

The InChIKey is BQGLDLZAOHTJMI-UHFFFAOYSA-K. The full InChI is InChI=1S/C55H35F3N2O5.Al/c56-55(57,58)49-30-48(45-23-8-5-19-41(45)36-15-9-12-33(28-36)38-16-1-2-20-42(38)37-25-26-50(53(62)63)60-32-37)51(61)31-47(49)44-22-7-4-18-40(44)35-14-10-13-34(29-35)39-17-3-6-21-43(39)46-24-11-27-59-52(46)54(64)65;/h1-32,61H,(H,62,63)(H,64,65);/q;+3/p-3.

What are the key properties of 2-(trifluoromethyl)-27,29,56-trioxa-24,32-diaza-28-aluminaundecacyclo[26.25.3.222,25.111,15.143,47.04,55.05,10.016,21.031,36.037,42.048,53]hexaconta-1,3,5,7,9,11,13,15(60),16,18,20,22,24,31(36),32,34,37,39,41,43(57),44,46,48,50,52,54,58-heptacosaene-26,30-dione?

2-(trifluoromethyl)-27,29,56-trioxa-24,32-diaza-28-aluminaundecacyclo[26.25.3.222,25.111,15.143,47.04,55.05,10.016,21.031,36.037,42.048,53]hexaconta-1,3,5,7,9,11,13,15(60),16,18,20,22,24,31(36),32,34,37,39,41,43(57),44,46,48,50,52,54,58-heptacosaene-26,30-dione has a molecular weight of 884.85 g/mol, XLogP of 13.54, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(trifluoromethyl)-27,29,56-trioxa-24,32-diaza-28-aluminaundecacyclo[26.25.3.222,25.111,15.143,47.04,55.05,10.016,21.031,36.037,42.048,53]hexaconta-1,3,5,7,9,11,13,15(60),16,18,20,22,24,31(36),32,34,37,39,41,43(57),44,46,48,50,52,54,58-heptacosaene-26,30-dione is sourced from PubChem (CID 58621434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).