1,4,54-triazaheptadecacyclo[33.21.1.124,34.127,31.02,22.05,21.06,20.07,12.013,20.014,19.023,57.036,56.037,53.038,45.038,52.039,44.046,51]nonapentaconta-2,4,7,9,11,14,16,18,21,23(57),24(58),27(59),28,30,34,36,39,41,43,46,48,50,53,55-tetracosaene

C56H35N3 — CID 164527842

About 1,4,54-triazaheptadecacyclo[33.21.1.124,34.127,31.02,22.05,21.06,20.07,12.013,20.014,19.023,57.036,56.037,53.038,45.038,52.039,44.046,51]nonapentaconta-2,4,7,9,11,14,16,18,21,23(57),24(58),27(59),28,30,34,36,39,41,43,46,48,50,53,55-tetracosaene

1,4,54-triazaheptadecacyclo[33.21.1.124,34.127,31.02,22.05,21.06,20.07,12.013,20.014,19.023,57.036,56.037,53.038,45.038,52.039,44.046,51]nonapentaconta-2,4,7,9,11,14,16,18,21,23(57),24(58),27(59),28,30,34,36,39,41,43,46,48,50,53,55-tetracosaene (PubChem CID 164527842) has the molecular formula C56H35N3 and a molecular weight of 749.92 g/mol. Its IUPAC name is 1,4,54-triazaheptadecacyclo[33.21.1.124,34.127,31.02,22.05,21.06,20.07,12.013,20.014,19.023,57.036,56.037,53.038,45.038,52.039,44.046,51]nonapentaconta-2,4,7,9,11,14,16,18,21,23(57),24(58),27(59),28,30,34,36,39,41,43,46,48,50,53,55-tetracosaene.

Molecular Properties

• Compound Name: 1,4,54-triazaheptadecacyclo[33.21.1.124,34.127,31.02,22.05,21.06,20.07,12.013,20.014,19.023,57.036,56.037,53.038,45.038,52.039,44.046,51]nonapentaconta-2,4,7,9,11,14,16,18,21,23(57),24(58),27(59),28,30,34,36,39,41,43,46,48,50,53,55-tetracosaene
• PubChem CID: 164527842
• Molecular Formula: C56H35N3
• Molecular Weight: 749.92 g/mol
• Exact Mass: 749.28
• IUPAC Name: 1,4,54-triazaheptadecacyclo[33.21.1.124,34.127,31.02,22.05,21.06,20.07,12.013,20.014,19.023,57.036,56.037,53.038,45.038,52.039,44.046,51]nonapentaconta-2,4,7,9,11,14,16,18,21,23(57),24(58),27(59),28,30,34,36,39,41,43,46,48,50,53,55-tetracosaene
• SMILES: c1cc2cc(c1)CCc1cc(c3c4c5c(ncc4n4c6cnc7c(c6c1c34)C13c4ccccc4C1c1ccccc1C73)C1c3ccccc3C3c4ccccc4C531)CC2
• InChI: InChI=1S/C56H35N3/c1-3-14-34-32(12-1)46-36-16-5-7-18-38(36)55(46)48(34)52-50(55)44-40(26-57-52)59-41-27-58-53-49-35-15-4-2-13-33(35)47-37-17-6-8-19-39(37)56(47,49)51(53)45(41)43-31-23-21-29-11-9-10-28(24-29)20-22-30(25-31)42(44)54(43)59/h1-19,24-27,46-49H,20-23H2
• InChIKey: ALXURLBEDBMLIC-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.92
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1,4,54-triazaheptadecacyclo[33.21.1.124,34.127,31.02,22.05,21.06,20.07,12.013,20.014,19.023,57.036,56.037,53.038,45.038,52.039,44.046,51]nonapentaconta-2,4,7,9,11,14,16,18,21,23(57),24(58),27(59),28,30,34,36,39,41,43,46,48,50,53,55-tetracosaene?

The IUPAC name of 1,4,54-triazaheptadecacyclo[33.21.1.124,34.127,31.02,22.05,21.06,20.07,12.013,20.014,19.023,57.036,56.037,53.038,45.038,52.039,44.046,51]nonapentaconta-2,4,7,9,11,14,16,18,21,23(57),24(58),27(59),28,30,34,36,39,41,43,46,48,50,53,55-tetracosaene (CID 164527842) is 1,4,54-triazaheptadecacyclo[33.21.1.124,34.127,31.02,22.05,21.06,20.07,12.013,20.014,19.023,57.036,56.037,53.038,45.038,52.039,44.046,51]nonapentaconta-2,4,7,9,11,14,16,18,21,23(57),24(58),27(59),28,30,34,36,39,41,43,46,48,50,53,55-tetracosaene.

What is the SMILES notation for 1,4,54-triazaheptadecacyclo[33.21.1.124,34.127,31.02,22.05,21.06,20.07,12.013,20.014,19.023,57.036,56.037,53.038,45.038,52.039,44.046,51]nonapentaconta-2,4,7,9,11,14,16,18,21,23(57),24(58),27(59),28,30,34,36,39,41,43,46,48,50,53,55-tetracosaene?

The canonical SMILES for 1,4,54-triazaheptadecacyclo[33.21.1.124,34.127,31.02,22.05,21.06,20.07,12.013,20.014,19.023,57.036,56.037,53.038,45.038,52.039,44.046,51]nonapentaconta-2,4,7,9,11,14,16,18,21,23(57),24(58),27(59),28,30,34,36,39,41,43,46,48,50,53,55-tetracosaene is c1cc2cc(c1)CCc1cc(c3c4c5c(ncc4n4c6cnc7c(c6c1c34)C13c4ccccc4C1c1ccccc1C73)C1c3ccccc3C3c4ccccc4C531)CC2.

What is the InChIKey of 1,4,54-triazaheptadecacyclo[33.21.1.124,34.127,31.02,22.05,21.06,20.07,12.013,20.014,19.023,57.036,56.037,53.038,45.038,52.039,44.046,51]nonapentaconta-2,4,7,9,11,14,16,18,21,23(57),24(58),27(59),28,30,34,36,39,41,43,46,48,50,53,55-tetracosaene?

The InChIKey is ALXURLBEDBMLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N3/c1-3-14-34-32(12-1)46-36-16-5-7-18-38(36)55(46)48(34)52-50(55)44-40(26-57-52)59-41-27-58-53-49-35-15-4-2-13-33(35)47-37-17-6-8-19-39(37)56(47,49)51(53)45(41)43-31-23-21-29-11-9-10-28(24-29)20-22-30(25-31)42(44)54(43)59/h1-19,24-27,46-49H,20-23H2.

What are the key properties of 1,4,54-triazaheptadecacyclo[33.21.1.124,34.127,31.02,22.05,21.06,20.07,12.013,20.014,19.023,57.036,56.037,53.038,45.038,52.039,44.046,51]nonapentaconta-2,4,7,9,11,14,16,18,21,23(57),24(58),27(59),28,30,34,36,39,41,43,46,48,50,53,55-tetracosaene?

1,4,54-triazaheptadecacyclo[33.21.1.124,34.127,31.02,22.05,21.06,20.07,12.013,20.014,19.023,57.036,56.037,53.038,45.038,52.039,44.046,51]nonapentaconta-2,4,7,9,11,14,16,18,21,23(57),24(58),27(59),28,30,34,36,39,41,43,46,48,50,53,55-tetracosaene has a molecular weight of 749.92 g/mol, XLogP of 11.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4,54-triazaheptadecacyclo[33.21.1.124,34.127,31.02,22.05,21.06,20.07,12.013,20.014,19.023,57.036,56.037,53.038,45.038,52.039,44.046,51]nonapentaconta-2,4,7,9,11,14,16,18,21,23(57),24(58),27(59),28,30,34,36,39,41,43,46,48,50,53,55-tetracosaene is sourced from PubChem (CID 164527842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).