18,20,47-trioxa-48,54,55-triaza-19-aluminadodecacyclo[17.17.11.57,31.12,6.132,36.08,17.09,14.021,30.024,29.037,46.038,43.149,53]pentapentaconta-2(54),3,5,8(17),9,11,13,15,21(30),22,24,26,28,32,34,36(48),37(46),38,40,42,44,49,51,53(55)-tetracosaene

C48H30AlN3O3 — CID 58224981

About 18,20,47-trioxa-48,54,55-triaza-19-aluminadodecacyclo[17.17.11.57,31.12,6.132,36.08,17.09,14.021,30.024,29.037,46.038,43.149,53]pentapentaconta-2(54),3,5,8(17),9,11,13,15,21(30),22,24,26,28,32,34,36(48),37(46),38,40,42,44,49,51,53(55)-tetracosaene

18,20,47-trioxa-48,54,55-triaza-19-aluminadodecacyclo[17.17.11.57,31.12,6.132,36.08,17.09,14.021,30.024,29.037,46.038,43.149,53]pentapentaconta-2(54),3,5,8(17),9,11,13,15,21(30),22,24,26,28,32,34,36(48),37(46),38,40,42,44,49,51,53(55)-tetracosaene (PubChem CID 58224981) has the molecular formula C48H30AlN3O3 and a molecular weight of 723.77 g/mol. Its IUPAC name is 18,20,47-trioxa-48,54,55-triaza-19-aluminadodecacyclo[17.17.11.57,31.12,6.132,36.08,17.09,14.021,30.024,29.037,46.038,43.149,53]pentapentaconta-2(54),3,5,8(17),9,11,13,15,21(30),22,24,26,28,32,34,36(48),37(46),38,40,42,44,49,51,53(55)-tetracosaene.

Molecular Properties

• Compound Name: 18,20,47-trioxa-48,54,55-triaza-19-aluminadodecacyclo[17.17.11.57,31.12,6.132,36.08,17.09,14.021,30.024,29.037,46.038,43.149,53]pentapentaconta-2(54),3,5,8(17),9,11,13,15,21(30),22,24,26,28,32,34,36(48),37(46),38,40,42,44,49,51,53(55)-tetracosaene
• PubChem CID: 58224981
• Molecular Formula: C48H30AlN3O3
• Molecular Weight: 723.77 g/mol
• Exact Mass: 723.21
• IUPAC Name: 18,20,47-trioxa-48,54,55-triaza-19-aluminadodecacyclo[17.17.11.57,31.12,6.132,36.08,17.09,14.021,30.024,29.037,46.038,43.149,53]pentapentaconta-2(54),3,5,8(17),9,11,13,15,21(30),22,24,26,28,32,34,36(48),37(46),38,40,42,44,49,51,53(55)-tetracosaene
• SMILES: c1cc2nc(c1)C1c3cccc(n3)C3c4cccc(n4)C2c2c(ccc4ccccc24)O[Al](Oc2ccc4ccccc4c21)Oc1ccc2ccccc2c13
• InChI: InChI=1S/C48H33N3O3.Al/c52-40-25-22-28-10-1-4-13-31(28)43(40)46-34-16-7-18-36(49-34)47(44-32-14-5-2-11-29(32)23-26-41(44)53)38-20-9-21-39(51-38)48(37-19-8-17-35(46)50-37)45-33-15-6-3-12-30(33)24-27-42(45)54;/h1-27,46-48,52-54H;/q;+3/p-3
• InChIKey: YWMKFKJNNMMUBD-UHFFFAOYSA-K
• XLogP: 10.33
• TPSA: 66.36 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.77
LogP ≤ 5	10.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 18,20,47-trioxa-48,54,55-triaza-19-aluminadodecacyclo[17.17.11.57,31.12,6.132,36.08,17.09,14.021,30.024,29.037,46.038,43.149,53]pentapentaconta-2(54),3,5,8(17),9,11,13,15,21(30),22,24,26,28,32,34,36(48),37(46),38,40,42,44,49,51,53(55)-tetracosaene?

The IUPAC name of 18,20,47-trioxa-48,54,55-triaza-19-aluminadodecacyclo[17.17.11.57,31.12,6.132,36.08,17.09,14.021,30.024,29.037,46.038,43.149,53]pentapentaconta-2(54),3,5,8(17),9,11,13,15,21(30),22,24,26,28,32,34,36(48),37(46),38,40,42,44,49,51,53(55)-tetracosaene (CID 58224981) is 18,20,47-trioxa-48,54,55-triaza-19-aluminadodecacyclo[17.17.11.57,31.12,6.132,36.08,17.09,14.021,30.024,29.037,46.038,43.149,53]pentapentaconta-2(54),3,5,8(17),9,11,13,15,21(30),22,24,26,28,32,34,36(48),37(46),38,40,42,44,49,51,53(55)-tetracosaene.

What is the SMILES notation for 18,20,47-trioxa-48,54,55-triaza-19-aluminadodecacyclo[17.17.11.57,31.12,6.132,36.08,17.09,14.021,30.024,29.037,46.038,43.149,53]pentapentaconta-2(54),3,5,8(17),9,11,13,15,21(30),22,24,26,28,32,34,36(48),37(46),38,40,42,44,49,51,53(55)-tetracosaene?

The canonical SMILES for 18,20,47-trioxa-48,54,55-triaza-19-aluminadodecacyclo[17.17.11.57,31.12,6.132,36.08,17.09,14.021,30.024,29.037,46.038,43.149,53]pentapentaconta-2(54),3,5,8(17),9,11,13,15,21(30),22,24,26,28,32,34,36(48),37(46),38,40,42,44,49,51,53(55)-tetracosaene is c1cc2nc(c1)C1c3cccc(n3)C3c4cccc(n4)C2c2c(ccc4ccccc24)O[Al](Oc2ccc4ccccc4c21)Oc1ccc2ccccc2c13.

What is the InChIKey of 18,20,47-trioxa-48,54,55-triaza-19-aluminadodecacyclo[17.17.11.57,31.12,6.132,36.08,17.09,14.021,30.024,29.037,46.038,43.149,53]pentapentaconta-2(54),3,5,8(17),9,11,13,15,21(30),22,24,26,28,32,34,36(48),37(46),38,40,42,44,49,51,53(55)-tetracosaene?

The InChIKey is YWMKFKJNNMMUBD-UHFFFAOYSA-K. The full InChI is InChI=1S/C48H33N3O3.Al/c52-40-25-22-28-10-1-4-13-31(28)43(40)46-34-16-7-18-36(49-34)47(44-32-14-5-2-11-29(32)23-26-41(44)53)38-20-9-21-39(51-38)48(37-19-8-17-35(46)50-37)45-33-15-6-3-12-30(33)24-27-42(45)54;/h1-27,46-48,52-54H;/q;+3/p-3.

What are the key properties of 18,20,47-trioxa-48,54,55-triaza-19-aluminadodecacyclo[17.17.11.57,31.12,6.132,36.08,17.09,14.021,30.024,29.037,46.038,43.149,53]pentapentaconta-2(54),3,5,8(17),9,11,13,15,21(30),22,24,26,28,32,34,36(48),37(46),38,40,42,44,49,51,53(55)-tetracosaene?

18,20,47-trioxa-48,54,55-triaza-19-aluminadodecacyclo[17.17.11.57,31.12,6.132,36.08,17.09,14.021,30.024,29.037,46.038,43.149,53]pentapentaconta-2(54),3,5,8(17),9,11,13,15,21(30),22,24,26,28,32,34,36(48),37(46),38,40,42,44,49,51,53(55)-tetracosaene has a molecular weight of 723.77 g/mol, XLogP of 10.33, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18,20,47-trioxa-48,54,55-triaza-19-aluminadodecacyclo[17.17.11.57,31.12,6.132,36.08,17.09,14.021,30.024,29.037,46.038,43.149,53]pentapentaconta-2(54),3,5,8(17),9,11,13,15,21(30),22,24,26,28,32,34,36(48),37(46),38,40,42,44,49,51,53(55)-tetracosaene is sourced from PubChem (CID 58224981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).