29,31,57-trioxa-2,26,60-triaza-30-aluminaundecacyclo[28.25.2.14,55.111,15.133,37.144,48.05,10.016,21.022,27.038,43.049,54]henhexaconta-1(55),2,4(58),5,7,9,11,13,15(61),16,18,20,22(27),23,25,33,35,37(60),38,40,42,44(59),45,47,49,51,53-heptacosaene-28,32,56-trione

C54H32AlN3O6 — CID 58621282

IUPAC29,31,57-trioxa-2,26,60-triaza-30-aluminaundecacyclo[28.25.2.14,55.111,15.133,37.144,48.05,10.016,21.022,27.038,43.049,54]henhexaconta-1(55),2,4(58),5,7,9,11,13,15(61),16,18,20,22(27),23,25,33,35,37(60),38,40,42,44(59),45,47,49,51,53-heptacosaene-28,32,56-trione
SMILESO=C1O[Al]2OC(=O)c3ncccc3-c3ccccc3-c3cccc(c3)-c3ccccc3-c3cnc(c(c3)-c3ccccc3-c3cccc(c3)-c3ccccc3-c3cccc1n3)C(=O)O2
InChIInChI=1S/C54H35N3O6.Al/c58-52(59)49-27-11-26-48(57-49)45-24-8-5-20-41(45)36-16-10-15-35(30-36)40-19-4-7-23-44(40)47-31-37(32-56-51(47)54(62)63)42-21-2-1-17-38(42)33-13-9-14-34(29-33)39-18-3-6-22-43(39)46-25-12-28-55-50(46)53(60)61;/h1-32H,(H,58,59)(H,60,61)(H,62,63);/q;+3/p-3
InChIKeyGGSNHTHQWRXEGO-UHFFFAOYSA-K
MW845.85 g/mol
LogP11.69
Rot. Bonds

About 29,31,57-trioxa-2,26,60-triaza-30-aluminaundecacyclo[28.25.2.14,55.111,15.133,37.144,48.05,10.016,21.022,27.038,43.049,54]henhexaconta-1(55),2,4(58),5,7,9,11,13,15(61),16,18,20,22(27),23,25,33,35,37(60),38,40,42,44(59),45,47,49,51,53-heptacosaene-28,32,56-trione

29,31,57-trioxa-2,26,60-triaza-30-aluminaundecacyclo[28.25.2.14,55.111,15.133,37.144,48.05,10.016,21.022,27.038,43.049,54]henhexaconta-1(55),2,4(58),5,7,9,11,13,15(61),16,18,20,22(27),23,25,33,35,37(60),38,40,42,44(59),45,47,49,51,53-heptacosaene-28,32,56-trione (PubChem CID 58621282) has the molecular formula C54H32AlN3O6 and a molecular weight of 845.85 g/mol. Its IUPAC name is 29,31,57-trioxa-2,26,60-triaza-30-aluminaundecacyclo[28.25.2.14,55.111,15.133,37.144,48.05,10.016,21.022,27.038,43.049,54]henhexaconta-1(55),2,4(58),5,7,9,11,13,15(61),16,18,20,22(27),23,25,33,35,37(60),38,40,42,44(59),45,47,49,51,53-heptacosaene-28,32,56-trione.

Molecular Properties

Compound Name29,31,57-trioxa-2,26,60-triaza-30-aluminaundecacyclo[28.25.2.14,55.111,15.133,37.144,48.05,10.016,21.022,27.038,43.049,54]henhexaconta-1(55),2,4(58),5,7,9,11,13,15(61),16,18,20,22(27),23,25,33,35,37(60),38,40,42,44(59),45,47,49,51,53-heptacosaene-28,32,56-trione
PubChem CID58621282
Molecular FormulaC54H32AlN3O6
Molecular Weight845.85 g/mol
Exact Mass845.21
IUPAC Name29,31,57-trioxa-2,26,60-triaza-30-aluminaundecacyclo[28.25.2.14,55.111,15.133,37.144,48.05,10.016,21.022,27.038,43.049,54]henhexaconta-1(55),2,4(58),5,7,9,11,13,15(61),16,18,20,22(27),23,25,33,35,37(60),38,40,42,44(59),45,47,49,51,53-heptacosaene-28,32,56-trione
SMILESO=C1O[Al]2OC(=O)c3ncccc3-c3ccccc3-c3cccc(c3)-c3ccccc3-c3cnc(c(c3)-c3ccccc3-c3cccc(c3)-c3ccccc3-c3cccc1n3)C(=O)O2
InChIInChI=1S/C54H35N3O6.Al/c58-52(59)49-27-11-26-48(57-49)45-24-8-5-20-41(45)36-16-10-15-35(30-36)40-19-4-7-23-44(40)47-31-37(32-56-51(47)54(62)63)42-21-2-1-17-38(42)33-13-9-14-34(29-33)39-18-3-6-22-43(39)46-25-12-28-55-50(46)53(60)61;/h1-32H,(H,58,59)(H,60,61)(H,62,63);/q;+3/p-3
InChIKeyGGSNHTHQWRXEGO-UHFFFAOYSA-K
XLogP11.69
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.85
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 29,31,57-trioxa-2,26,60-triaza-30-aluminaundecacyclo[28.25.2.14,55.111,15.133,37.144,48.05,10.016,21.022,27.038,43.049,54]henhexaconta-1(55),2,4(58),5,7,9,11,13,15(61),16,18,20,22(27),23,25,33,35,37(60),38,40,42,44(59),45,47,49,51,53-heptacosaene-28,32,56-trione with MolForge

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Related Compounds

3,3'-Dibutyl-9,9'-spirobi[8-oxa-1$l^{5}-aza-9-plumbabicyclo[4.3.0]nona-1(6),2,4-triene]-7,7'-dione
CID 71594208
Tris(5-butylpyridine-2-carboxylic acid);iron
CID 91867238
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
iridium;methane;2-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]-5-(trifluoromethyl)pyridine;bis(pyridine-2-carboxylic acid);vanadium
CID 158595644
2-[9,9-bis(trifluoromethyl)-2H-fluoren-2-id-3-yl]pyridine;bis(iridium);2-[9-methyl-7,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]-5-(trifluoromethyl)pyridine;pyridine-2-carboxylic acid
CID 159946956
Ru(II)(bda)(isoq)2
CID 56835789
Iridium triphenylpyridinate
CID 129818567
Ru(II)(bda)(isoq)2NH3
CID 138455537
Tris(5-butylpyridine-2-carboxylate);iron(3+)
CID 139058692
Cobalt(2+);bis(isoquinoline-3-carboxylate);methanol
CID 139059290
Bis(isoquinoline-3-carboxylate);methanol;nickel(2+)
CID 139059291
Copper;bis(isoquinoline-3-carboxylate);methanol
CID 139059292

Frequently Asked Questions

What is the IUPAC name of 29,31,57-trioxa-2,26,60-triaza-30-aluminaundecacyclo[28.25.2.14,55.111,15.133,37.144,48.05,10.016,21.022,27.038,43.049,54]henhexaconta-1(55),2,4(58),5,7,9,11,13,15(61),16,18,20,22(27),23,25,33,35,37(60),38,40,42,44(59),45,47,49,51,53-heptacosaene-28,32,56-trione?
The IUPAC name of 29,31,57-trioxa-2,26,60-triaza-30-aluminaundecacyclo[28.25.2.14,55.111,15.133,37.144,48.05,10.016,21.022,27.038,43.049,54]henhexaconta-1(55),2,4(58),5,7,9,11,13,15(61),16,18,20,22(27),23,25,33,35,37(60),38,40,42,44(59),45,47,49,51,53-heptacosaene-28,32,56-trione (CID 58621282) is 29,31,57-trioxa-2,26,60-triaza-30-aluminaundecacyclo[28.25.2.14,55.111,15.133,37.144,48.05,10.016,21.022,27.038,43.049,54]henhexaconta-1(55),2,4(58),5,7,9,11,13,15(61),16,18,20,22(27),23,25,33,35,37(60),38,40,42,44(59),45,47,49,51,53-heptacosaene-28,32,56-trione.
What is the SMILES notation for 29,31,57-trioxa-2,26,60-triaza-30-aluminaundecacyclo[28.25.2.14,55.111,15.133,37.144,48.05,10.016,21.022,27.038,43.049,54]henhexaconta-1(55),2,4(58),5,7,9,11,13,15(61),16,18,20,22(27),23,25,33,35,37(60),38,40,42,44(59),45,47,49,51,53-heptacosaene-28,32,56-trione?
The canonical SMILES for 29,31,57-trioxa-2,26,60-triaza-30-aluminaundecacyclo[28.25.2.14,55.111,15.133,37.144,48.05,10.016,21.022,27.038,43.049,54]henhexaconta-1(55),2,4(58),5,7,9,11,13,15(61),16,18,20,22(27),23,25,33,35,37(60),38,40,42,44(59),45,47,49,51,53-heptacosaene-28,32,56-trione is O=C1O[Al]2OC(=O)c3ncccc3-c3ccccc3-c3cccc(c3)-c3ccccc3-c3cnc(c(c3)-c3ccccc3-c3cccc(c3)-c3ccccc3-c3cccc1n3)C(=O)O2.
What is the InChIKey of 29,31,57-trioxa-2,26,60-triaza-30-aluminaundecacyclo[28.25.2.14,55.111,15.133,37.144,48.05,10.016,21.022,27.038,43.049,54]henhexaconta-1(55),2,4(58),5,7,9,11,13,15(61),16,18,20,22(27),23,25,33,35,37(60),38,40,42,44(59),45,47,49,51,53-heptacosaene-28,32,56-trione?
The InChIKey is GGSNHTHQWRXEGO-UHFFFAOYSA-K. The full InChI is InChI=1S/C54H35N3O6.Al/c58-52(59)49-27-11-26-48(57-49)45-24-8-5-20-41(45)36-16-10-15-35(30-36)40-19-4-7-23-44(40)47-31-37(32-56-51(47)54(62)63)42-21-2-1-17-38(42)33-13-9-14-34(29-33)39-18-3-6-22-43(39)46-25-12-28-55-50(46)53(60)61;/h1-32H,(H,58,59)(H,60,61)(H,62,63);/q;+3/p-3.
What are the key properties of 29,31,57-trioxa-2,26,60-triaza-30-aluminaundecacyclo[28.25.2.14,55.111,15.133,37.144,48.05,10.016,21.022,27.038,43.049,54]henhexaconta-1(55),2,4(58),5,7,9,11,13,15(61),16,18,20,22(27),23,25,33,35,37(60),38,40,42,44(59),45,47,49,51,53-heptacosaene-28,32,56-trione?
29,31,57-trioxa-2,26,60-triaza-30-aluminaundecacyclo[28.25.2.14,55.111,15.133,37.144,48.05,10.016,21.022,27.038,43.049,54]henhexaconta-1(55),2,4(58),5,7,9,11,13,15(61),16,18,20,22(27),23,25,33,35,37(60),38,40,42,44(59),45,47,49,51,53-heptacosaene-28,32,56-trione has a molecular weight of 845.85 g/mol, XLogP of 11.69, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 29,31,57-trioxa-2,26,60-triaza-30-aluminaundecacyclo[28.25.2.14,55.111,15.133,37.144,48.05,10.016,21.022,27.038,43.049,54]henhexaconta-1(55),2,4(58),5,7,9,11,13,15(61),16,18,20,22(27),23,25,33,35,37(60),38,40,42,44(59),45,47,49,51,53-heptacosaene-28,32,56-trione is sourced from PubChem (CID 58621282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).