3,9,15,21,27-pentazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,16,29-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),4,6,8,10,12,15(27),17,19,21,23,25,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene

C127H70N14O3S3 — CID 159664382

About 3,9,15,21,27-pentazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,16,29-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),4,6,8,10,12,15(27),17,19,21,23,25,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene

3,9,15,21,27-pentazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,16,29-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),4,6,8,10,12,15(27),17,19,21,23,25,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene (PubChem CID 159664382) has the molecular formula C127H70N14O3S3 and a molecular weight of 1936.25 g/mol. Its IUPAC name is 3,9,15,21,27-pentazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,16,29-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),4,6,8,10,12,15(27),17,19,21,23,25,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene.

Molecular Properties

• Compound Name: 3,9,15,21,27-pentazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,16,29-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),4,6,8,10,12,15(27),17,19,21,23,25,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene
• PubChem CID: 159664382
• Molecular Formula: C127H70N14O3S3
• Molecular Weight: 1936.25 g/mol
• Exact Mass: 1934.49
• IUPAC Name: 3,9,15,21,27-pentazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,16,29-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),4,6,8,10,12,15(27),17,19,21,23,25,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene
• SMILES: C1=Cc2c(c3cccn3c3c2c2c(c4cc[nH]c4c4cccn42)c2c3c3cc[nH]c3c3cccn32)C1.c1cc2c3occc3c3c(c4c5ccoc5c5cccn5c4c4c5ccoc5c5cccn5c34)n2c1.c1cc2c3sccc3c3c(c4c5ccsc5c5cccn5c4c4c5ccsc5c5cccn5c34)n2c1.c1ccc2c(c1)c1c3c(c4ccccc4c4cccn43)c3c(c4ccccc4c4cccn43)c1n1cccc21
• InChI: InChI=1S/C36H21N3.C31H19N5.C30H15N3O3.C30H15N3S3/c1-4-13-25-22(10-1)28-16-7-19-37(28)34-31(25)35-33(27-15-6-3-12-24(27)29-17-8-20-38(29)35)36-32(34)26-14-5-2-11-23(26)30-18-9-21-39(30)36;1-5-17-18(6-1)24-29(34-14-2-7-21(17)34)25-19-10-12-32-27(19)23-9-4-16-36(23)31(25)26-20-11-13-33-28(20)22-8-3-15-35(22)30(24)26;2*1-4-19-28-16(7-13-34-28)22-25(31(19)10-1)23-17-8-14-35-29(17)20-5-2-12-33(20)27(23)24-18-9-15-36-30(18)21-6-3-11-32(21)26(22)24/h1-21H;1-4,6-16,32-33H,5H2;2*1-15H
• InChIKey: MTFFUDNBTXGNIN-UHFFFAOYSA-N
• XLogP: 34.49
• TPSA: 123.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1936.25
LogP ≤ 5	34.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,9,15,21,27-pentazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,16,29-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),4,6,8,10,12,15(27),17,19,21,23,25,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene?

The IUPAC name of 3,9,15,21,27-pentazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,16,29-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),4,6,8,10,12,15(27),17,19,21,23,25,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene (CID 159664382) is 3,9,15,21,27-pentazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,16,29-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),4,6,8,10,12,15(27),17,19,21,23,25,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene.

What is the SMILES notation for 3,9,15,21,27-pentazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,16,29-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),4,6,8,10,12,15(27),17,19,21,23,25,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene?

The canonical SMILES for 3,9,15,21,27-pentazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,16,29-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),4,6,8,10,12,15(27),17,19,21,23,25,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene is C1=Cc2c(c3cccn3c3c2c2c(c4cc[nH]c4c4cccn42)c2c3c3cc[nH]c3c3cccn32)C1.c1cc2c3occc3c3c(c4c5ccoc5c5cccn5c4c4c5ccoc5c5cccn5c34)n2c1.c1cc2c3sccc3c3c(c4c5ccsc5c5cccn5c4c4c5ccsc5c5cccn5c34)n2c1.c1ccc2c(c1)c1c3c(c4ccccc4c4cccn43)c3c(c4ccccc4c4cccn43)c1n1cccc21.

What is the InChIKey of 3,9,15,21,27-pentazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,16,29-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),4,6,8,10,12,15(27),17,19,21,23,25,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene?

The InChIKey is MTFFUDNBTXGNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3.C31H19N5.C30H15N3O3.C30H15N3S3/c1-4-13-25-22(10-1)28-16-7-19-37(28)34-31(25)35-33(27-15-6-3-12-24(27)29-17-8-20-38(29)35)36-32(34)26-14-5-2-11-23(26)30-18-9-21-39(30)36;1-5-17-18(6-1)24-29(34-14-2-7-21(17)34)25-19-10-12-32-27(19)23-9-4-16-36(23)31(25)26-20-11-13-33-28(20)22-8-3-15-35(22)30(24)26;2*1-4-19-28-16(7-13-34-28)22-25(31(19)10-1)23-17-8-14-35-29(17)20-5-2-12-33(20)27(23)24-18-9-15-36-30(18)21-6-3-11-32(21)26(22)24/h1-21H;1-4,6-16,32-33H,5H2;2*1-15H.

What are the key properties of 3,9,15,21,27-pentazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,16,29-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),4,6,8,10,12,15(27),17,19,21,23,25,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene?

3,9,15,21,27-pentazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,16,29-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),4,6,8,10,12,15(27),17,19,21,23,25,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene has a molecular weight of 1936.25 g/mol, XLogP of 34.49, 0 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3,9,15,21,27-pentazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,16,29-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1(28),2(14),4,6,8,10,12,15(27),17,19,21,23,25,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1,4,6,8(12),10,13,16,18,20(24),22,25,28,30,32(36),34-pentadecaene is sourced from PubChem (CID 159664382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).