21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.05,14.07,12.017,21.023,43.024,37.026,35.028,33.038,42.045,58.047,56.049,54.059,63]trihexaconta-1(44),2(22),3,5,7,9,11,13,15,17,19,23(43),24,26,28,30,32,34,36,38,40,45,47,49,51,53,55,57,59,61-triacontaene;21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.06,15.08,13.017,21.023,43.024,37.027,36.029,34.038,42.045,58.048,57.050,55.059,63]trihexaconta-1(44),2(22),3(16),4,6,8,10,12,14,17,19,23(43),24(37),25,27,29,31,33,35,38,40,45(58),46,48,50,52,54,56,59,61-triacontaene

C120H66N6 — CID 159042705

About 21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.05,14.07,12.017,21.023,43.024,37.026,35.028,33.038,42.045,58.047,56.049,54.059,63]trihexaconta-1(44),2(22),3,5,7,9,11,13,15,17,19,23(43),24,26,28,30,32,34,36,38,40,45,47,49,51,53,55,57,59,61-triacontaene;21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.06,15.08,13.017,21.023,43.024,37.027,36.029,34.038,42.045,58.048,57.050,55.059,63]trihexaconta-1(44),2(22),3(16),4,6,8,10,12,14,17,19,23(43),24(37),25,27,29,31,33,35,38,40,45(58),46,48,50,52,54,56,59,61-triacontaene

21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.05,14.07,12.017,21.023,43.024,37.026,35.028,33.038,42.045,58.047,56.049,54.059,63]trihexaconta-1(44),2(22),3,5,7,9,11,13,15,17,19,23(43),24,26,28,30,32,34,36,38,40,45,47,49,51,53,55,57,59,61-triacontaene;21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.06,15.08,13.017,21.023,43.024,37.027,36.029,34.038,42.045,58.048,57.050,55.059,63]trihexaconta-1(44),2(22),3(16),4,6,8,10,12,14,17,19,23(43),24(37),25,27,29,31,33,35,38,40,45(58),46,48,50,52,54,56,59,61-triacontaene (PubChem CID 159042705) has the molecular formula C120H66N6 and a molecular weight of 1591.89 g/mol. Its IUPAC name is 21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.05,14.07,12.017,21.023,43.024,37.026,35.028,33.038,42.045,58.047,56.049,54.059,63]trihexaconta-1(44),2(22),3,5,7,9,11,13,15,17,19,23(43),24,26,28,30,32,34,36,38,40,45,47,49,51,53,55,57,59,61-triacontaene;21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.06,15.08,13.017,21.023,43.024,37.027,36.029,34.038,42.045,58.048,57.050,55.059,63]trihexaconta-1(44),2(22),3(16),4,6,8,10,12,14,17,19,23(43),24(37),25,27,29,31,33,35,38,40,45(58),46,48,50,52,54,56,59,61-triacontaene.

Molecular Properties

• Compound Name: 21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.05,14.07,12.017,21.023,43.024,37.026,35.028,33.038,42.045,58.047,56.049,54.059,63]trihexaconta-1(44),2(22),3,5,7,9,11,13,15,17,19,23(43),24,26,28,30,32,34,36,38,40,45,47,49,51,53,55,57,59,61-triacontaene;21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.06,15.08,13.017,21.023,43.024,37.027,36.029,34.038,42.045,58.048,57.050,55.059,63]trihexaconta-1(44),2(22),3(16),4,6,8,10,12,14,17,19,23(43),24(37),25,27,29,31,33,35,38,40,45(58),46,48,50,52,54,56,59,61-triacontaene
• PubChem CID: 159042705
• Molecular Formula: C120H66N6
• Molecular Weight: 1591.89 g/mol
• Exact Mass: 1590.53
• IUPAC Name: 21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.05,14.07,12.017,21.023,43.024,37.026,35.028,33.038,42.045,58.047,56.049,54.059,63]trihexaconta-1(44),2(22),3,5,7,9,11,13,15,17,19,23(43),24,26,28,30,32,34,36,38,40,45,47,49,51,53,55,57,59,61-triacontaene;21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.06,15.08,13.017,21.023,43.024,37.027,36.029,34.038,42.045,58.048,57.050,55.059,63]trihexaconta-1(44),2(22),3(16),4,6,8,10,12,14,17,19,23(43),24(37),25,27,29,31,33,35,38,40,45(58),46,48,50,52,54,56,59,61-triacontaene
• SMILES: c1ccc2cc3c(ccc4c3c3cccn3c3c5c6ccc7cc8ccccc8cc7c6c6cccn6c5c5c6ccc7cc8ccccc8cc7c6c6cccn6c5c43)cc2c1.c1ccc2cc3cc4c(cc3cc2c1)c1c2c(c3cc5cc6ccccc6cc5cc3c3cccn32)c2c(c3cc5cc6ccccc6cc5cc3c3cccn32)c1n1cccc41
• InChI: InChI=1S/2C60H33N3/c1-4-13-37-31-46-40(28-34(37)10-1)19-22-43-52(46)49-16-7-25-61(49)58-55(43)59-57(45-24-21-42-30-36-12-3-6-15-39(36)33-48(42)54(45)50-17-8-26-62(50)59)60-56(58)44-23-20-41-29-35-11-2-5-14-38(35)32-47(41)53(44)51-18-9-27-63(51)60;1-4-13-37-25-43-31-49-46(28-40(43)22-34(37)10-1)52-16-7-19-61(52)58-55(49)59-57(51-33-45-27-39-15-6-3-12-36(39)24-42(45)30-48(51)53-17-8-20-62(53)59)60-56(58)50-32-44-26-38-14-5-2-11-35(38)23-41(44)29-47(50)54-18-9-21-63(54)60/h2*1-33H
• InChIKey: JWGOLVWQAMNTNR-UHFFFAOYSA-N
• XLogP: 32.57
• TPSA: 26.46 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1591.89
LogP ≤ 5	32.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.05,14.07,12.017,21.023,43.024,37.026,35.028,33.038,42.045,58.047,56.049,54.059,63]trihexaconta-1(44),2(22),3,5,7,9,11,13,15,17,19,23(43),24,26,28,30,32,34,36,38,40,45,47,49,51,53,55,57,59,61-triacontaene;21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.06,15.08,13.017,21.023,43.024,37.027,36.029,34.038,42.045,58.048,57.050,55.059,63]trihexaconta-1(44),2(22),3(16),4,6,8,10,12,14,17,19,23(43),24(37),25,27,29,31,33,35,38,40,45(58),46,48,50,52,54,56,59,61-triacontaene?

The IUPAC name of 21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.05,14.07,12.017,21.023,43.024,37.026,35.028,33.038,42.045,58.047,56.049,54.059,63]trihexaconta-1(44),2(22),3,5,7,9,11,13,15,17,19,23(43),24,26,28,30,32,34,36,38,40,45,47,49,51,53,55,57,59,61-triacontaene;21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.06,15.08,13.017,21.023,43.024,37.027,36.029,34.038,42.045,58.048,57.050,55.059,63]trihexaconta-1(44),2(22),3(16),4,6,8,10,12,14,17,19,23(43),24(37),25,27,29,31,33,35,38,40,45(58),46,48,50,52,54,56,59,61-triacontaene (CID 159042705) is 21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.05,14.07,12.017,21.023,43.024,37.026,35.028,33.038,42.045,58.047,56.049,54.059,63]trihexaconta-1(44),2(22),3,5,7,9,11,13,15,17,19,23(43),24,26,28,30,32,34,36,38,40,45,47,49,51,53,55,57,59,61-triacontaene;21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.06,15.08,13.017,21.023,43.024,37.027,36.029,34.038,42.045,58.048,57.050,55.059,63]trihexaconta-1(44),2(22),3(16),4,6,8,10,12,14,17,19,23(43),24(37),25,27,29,31,33,35,38,40,45(58),46,48,50,52,54,56,59,61-triacontaene.

What is the SMILES notation for 21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.05,14.07,12.017,21.023,43.024,37.026,35.028,33.038,42.045,58.047,56.049,54.059,63]trihexaconta-1(44),2(22),3,5,7,9,11,13,15,17,19,23(43),24,26,28,30,32,34,36,38,40,45,47,49,51,53,55,57,59,61-triacontaene;21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.06,15.08,13.017,21.023,43.024,37.027,36.029,34.038,42.045,58.048,57.050,55.059,63]trihexaconta-1(44),2(22),3(16),4,6,8,10,12,14,17,19,23(43),24(37),25,27,29,31,33,35,38,40,45(58),46,48,50,52,54,56,59,61-triacontaene?

The canonical SMILES for 21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.05,14.07,12.017,21.023,43.024,37.026,35.028,33.038,42.045,58.047,56.049,54.059,63]trihexaconta-1(44),2(22),3,5,7,9,11,13,15,17,19,23(43),24,26,28,30,32,34,36,38,40,45,47,49,51,53,55,57,59,61-triacontaene;21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.06,15.08,13.017,21.023,43.024,37.027,36.029,34.038,42.045,58.048,57.050,55.059,63]trihexaconta-1(44),2(22),3(16),4,6,8,10,12,14,17,19,23(43),24(37),25,27,29,31,33,35,38,40,45(58),46,48,50,52,54,56,59,61-triacontaene is c1ccc2cc3c(ccc4c3c3cccn3c3c5c6ccc7cc8ccccc8cc7c6c6cccn6c5c5c6ccc7cc8ccccc8cc7c6c6cccn6c5c43)cc2c1.c1ccc2cc3cc4c(cc3cc2c1)c1c2c(c3cc5cc6ccccc6cc5cc3c3cccn32)c2c(c3cc5cc6ccccc6cc5cc3c3cccn32)c1n1cccc41.

What is the InChIKey of 21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.05,14.07,12.017,21.023,43.024,37.026,35.028,33.038,42.045,58.047,56.049,54.059,63]trihexaconta-1(44),2(22),3,5,7,9,11,13,15,17,19,23(43),24,26,28,30,32,34,36,38,40,45,47,49,51,53,55,57,59,61-triacontaene;21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.06,15.08,13.017,21.023,43.024,37.027,36.029,34.038,42.045,58.048,57.050,55.059,63]trihexaconta-1(44),2(22),3(16),4,6,8,10,12,14,17,19,23(43),24(37),25,27,29,31,33,35,38,40,45(58),46,48,50,52,54,56,59,61-triacontaene?

The InChIKey is JWGOLVWQAMNTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C60H33N3/c1-4-13-37-31-46-40(28-34(37)10-1)19-22-43-52(46)49-16-7-25-61(49)58-55(43)59-57(45-24-21-42-30-36-12-3-6-15-39(36)33-48(42)54(45)50-17-8-26-62(50)59)60-56(58)44-23-20-41-29-35-11-2-5-14-38(35)32-47(41)53(44)51-18-9-27-63(51)60;1-4-13-37-25-43-31-49-46(28-40(43)22-34(37)10-1)52-16-7-19-61(52)58-55(49)59-57(51-33-45-27-39-15-6-3-12-36(39)24-42(45)30-48(51)53-17-8-20-62(53)59)60-56(58)50-32-44-26-38-14-5-2-11-35(38)23-41(44)29-47(50)54-18-9-21-63(54)60/h2*1-33H.

What are the key properties of 21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.05,14.07,12.017,21.023,43.024,37.026,35.028,33.038,42.045,58.047,56.049,54.059,63]trihexaconta-1(44),2(22),3,5,7,9,11,13,15,17,19,23(43),24,26,28,30,32,34,36,38,40,45,47,49,51,53,55,57,59,61-triacontaene;21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.06,15.08,13.017,21.023,43.024,37.027,36.029,34.038,42.045,58.048,57.050,55.059,63]trihexaconta-1(44),2(22),3(16),4,6,8,10,12,14,17,19,23(43),24(37),25,27,29,31,33,35,38,40,45(58),46,48,50,52,54,56,59,61-triacontaene?

21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.05,14.07,12.017,21.023,43.024,37.026,35.028,33.038,42.045,58.047,56.049,54.059,63]trihexaconta-1(44),2(22),3,5,7,9,11,13,15,17,19,23(43),24,26,28,30,32,34,36,38,40,45,47,49,51,53,55,57,59,61-triacontaene;21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.06,15.08,13.017,21.023,43.024,37.027,36.029,34.038,42.045,58.048,57.050,55.059,63]trihexaconta-1(44),2(22),3(16),4,6,8,10,12,14,17,19,23(43),24(37),25,27,29,31,33,35,38,40,45(58),46,48,50,52,54,56,59,61-triacontaene has a molecular weight of 1591.89 g/mol, XLogP of 32.57, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.05,14.07,12.017,21.023,43.024,37.026,35.028,33.038,42.045,58.047,56.049,54.059,63]trihexaconta-1(44),2(22),3,5,7,9,11,13,15,17,19,23(43),24,26,28,30,32,34,36,38,40,45,47,49,51,53,55,57,59,61-triacontaene;21,42,63-triazahexadecacyclo[42.19.0.02,22.03,16.06,15.08,13.017,21.023,43.024,37.027,36.029,34.038,42.045,58.048,57.050,55.059,63]trihexaconta-1(44),2(22),3(16),4,6,8,10,12,14,17,19,23(43),24(37),25,27,29,31,33,35,38,40,45(58),46,48,50,52,54,56,59,61-triacontaene is sourced from PubChem (CID 159042705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).