21,36-dioxa-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;36-methyl-21-oxa-32,36-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;20-oxa-9-aza-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,9.010,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4(16),5,7,10,12,14,17,22,24(37),25,27,29,31(36),32,34-heptadecaene;21-oxa-28,32-diaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26(31),27,29,33,35,37,39-nonadecaene;21-oxa-36-thia-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;21-oxa-27,30,32-triaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26,28,30,33,35,37,39-nonadecaene

C210H106N22O7S+12 — CID 158173714

About 21,36-dioxa-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;36-methyl-21-oxa-32,36-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;20-oxa-9-aza-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,9.010,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4(16),5,7,10,12,14,17,22,24(37),25,27,29,31(36),32,34-heptadecaene;21-oxa-28,32-diaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26(31),27,29,33,35,37,39-nonadecaene;21-oxa-36-thia-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;21-oxa-27,30,32-triaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26,28,30,33,35,37,39-nonadecaene

21,36-dioxa-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;36-methyl-21-oxa-32,36-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;20-oxa-9-aza-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,9.010,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4(16),5,7,10,12,14,17,22,24(37),25,27,29,31(36),32,34-heptadecaene;21-oxa-28,32-diaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26(31),27,29,33,35,37,39-nonadecaene;21-oxa-36-thia-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;21-oxa-27,30,32-triaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26,28,30,33,35,37,39-nonadecaene (PubChem CID 158173714) has the molecular formula C210H106N22O7S+12 and a molecular weight of 3081.37 g/mol. Its IUPAC name is 21,36-dioxa-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;36-methyl-21-oxa-32,36-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;20-oxa-9-aza-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,9.010,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4(16),5,7,10,12,14,17,22,24(37),25,27,29,31(36),32,34-heptadecaene;21-oxa-28,32-diaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26(31),27,29,33,35,37,39-nonadecaene;21-oxa-36-thia-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;21-oxa-27,30,32-triaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26,28,30,33,35,37,39-nonadecaene.

Molecular Properties

• Compound Name: 21,36-dioxa-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;36-methyl-21-oxa-32,36-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;20-oxa-9-aza-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,9.010,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4(16),5,7,10,12,14,17,22,24(37),25,27,29,31(36),32,34-heptadecaene;21-oxa-28,32-diaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26(31),27,29,33,35,37,39-nonadecaene;21-oxa-36-thia-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;21-oxa-27,30,32-triaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26,28,30,33,35,37,39-nonadecaene
• PubChem CID: 158173714
• Molecular Formula: C210H106N22O7S+12
• Molecular Weight: 3081.37 g/mol
• Exact Mass: 3078.83
• IUPAC Name: 21,36-dioxa-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;36-methyl-21-oxa-32,36-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;20-oxa-9-aza-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,9.010,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4(16),5,7,10,12,14,17,22,24(37),25,27,29,31(36),32,34-heptadecaene;21-oxa-28,32-diaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26(31),27,29,33,35,37,39-nonadecaene;21-oxa-36-thia-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;21-oxa-27,30,32-triaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26,28,30,33,35,37,39-nonadecaene
• SMILES: Cn1ccc2c1[n+]1c3c4c5c(ccc4c4ccccc4n23)Oc2ccc3c4ccccc4c4ccc[n+]6c4c3c2C561.c1ccc2c(c1)c1ccc3c4c1c1c2ccc[n+]1C41c2c(ccc4c5ccccc5n5c6ccoc6[n+]1c5c24)O3.c1ccc2c(c1)c1ccc3c4c1c1c2ccc[n+]1C41c2c(ccc4c5ccccc5n5c6ccsc6[n+]1c5c24)O3.c1ccc2c(c1)c1ccc3c4c1c1c2ccc[n+]1C41c2c(ccc4c5ccccc5n5cc[n+]1c5c24)O3.c1ccc2c(c1)c1ccc3c4c1c1c2ccc[n+]1C41c2c(ccc4c5cnccc5n5c6ccccc6[n+]1c5c24)O3.c1ccc2c(c1)c1ccc3c4c1c1c2ccc[n+]1C41c2c(ccc4c5nccnc5n5c6ccccc6[n+]1c5c24)O3
• InChI: InChI=1S/C36H20N4O.C36H18N4O.C35H17N5O.C35H17N3O2.C35H17N3OS.C33H17N3O/c1-37-18-16-26-34(37)40-35-30-23(21-9-4-5-11-25(21)39(26)35)13-15-28-32(30)36(40)31-27(41-28)14-12-22-19-7-2-3-8-20(19)24-10-6-17-38(36)33(24)29(22)31;1-2-7-20-19(6-1)21-11-13-28-32-30(21)34-23(20)8-5-17-38(34)36(32)33-29(41-28)14-12-22-24-18-37-16-15-25(24)39-26-9-3-4-10-27(26)40(36)35(39)31(22)33;1-2-7-19-18(6-1)20-11-13-25-29-27(20)32-21(19)8-5-17-38(32)35(29)30-26(41-25)14-12-22-28(30)34-39(33-31(22)36-15-16-37-33)23-9-3-4-10-24(23)40(34)35;1-2-7-19-18(6-1)21-11-13-26-30-28(21)32-23(19)9-5-16-36(32)35(30)31-27(40-26)14-12-22-20-8-3-4-10-24(20)37-25-15-17-39-34(25)38(35)33(37)29(22)31;1-2-7-19-18(6-1)21-11-13-26-30-28(21)32-23(19)9-5-16-36(32)35(30)31-27(39-26)14-12-22-20-8-3-4-10-24(20)37-25-15-17-40-34(25)38(35)33(37)29(22)31;1-2-7-19-18(6-1)21-11-13-25-29-27(21)31-23(19)9-5-15-35(31)33(29)30-26(37-25)14-12-22-20-8-3-4-10-24(20)34-16-17-36(33)32(34)28(22)30/h2-18H,1H3;1-18H;1-17H;2*1-17H;1-17H/q6*+2
• InChIKey: IJHBPPAAISOBKZ-UHFFFAOYSA-N
• XLogP: 40.81
• TPSA: 185.14 Ų
• H-Bond Acceptors: 18
• Heavy Atoms: 240
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3081.37
LogP ≤ 5	40.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21,36-dioxa-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;36-methyl-21-oxa-32,36-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;20-oxa-9-aza-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,9.010,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4(16),5,7,10,12,14,17,22,24(37),25,27,29,31(36),32,34-heptadecaene;21-oxa-28,32-diaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26(31),27,29,33,35,37,39-nonadecaene;21-oxa-36-thia-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;21-oxa-27,30,32-triaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26,28,30,33,35,37,39-nonadecaene?

The IUPAC name of 21,36-dioxa-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;36-methyl-21-oxa-32,36-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;20-oxa-9-aza-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,9.010,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4(16),5,7,10,12,14,17,22,24(37),25,27,29,31(36),32,34-heptadecaene;21-oxa-28,32-diaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26(31),27,29,33,35,37,39-nonadecaene;21-oxa-36-thia-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;21-oxa-27,30,32-triaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26,28,30,33,35,37,39-nonadecaene (CID 158173714) is 21,36-dioxa-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;36-methyl-21-oxa-32,36-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;20-oxa-9-aza-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,9.010,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4(16),5,7,10,12,14,17,22,24(37),25,27,29,31(36),32,34-heptadecaene;21-oxa-28,32-diaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26(31),27,29,33,35,37,39-nonadecaene;21-oxa-36-thia-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;21-oxa-27,30,32-triaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26,28,30,33,35,37,39-nonadecaene.

What is the SMILES notation for 21,36-dioxa-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;36-methyl-21-oxa-32,36-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;20-oxa-9-aza-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,9.010,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4(16),5,7,10,12,14,17,22,24(37),25,27,29,31(36),32,34-heptadecaene;21-oxa-28,32-diaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26(31),27,29,33,35,37,39-nonadecaene;21-oxa-36-thia-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;21-oxa-27,30,32-triaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26,28,30,33,35,37,39-nonadecaene?

The canonical SMILES for 21,36-dioxa-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;36-methyl-21-oxa-32,36-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;20-oxa-9-aza-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,9.010,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4(16),5,7,10,12,14,17,22,24(37),25,27,29,31(36),32,34-heptadecaene;21-oxa-28,32-diaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26(31),27,29,33,35,37,39-nonadecaene;21-oxa-36-thia-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;21-oxa-27,30,32-triaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26,28,30,33,35,37,39-nonadecaene is Cn1ccc2c1[n+]1c3c4c5c(ccc4c4ccccc4n23)Oc2ccc3c4ccccc4c4ccc[n+]6c4c3c2C561.c1ccc2c(c1)c1ccc3c4c1c1c2ccc[n+]1C41c2c(ccc4c5ccccc5n5c6ccoc6[n+]1c5c24)O3.c1ccc2c(c1)c1ccc3c4c1c1c2ccc[n+]1C41c2c(ccc4c5ccccc5n5c6ccsc6[n+]1c5c24)O3.c1ccc2c(c1)c1ccc3c4c1c1c2ccc[n+]1C41c2c(ccc4c5ccccc5n5cc[n+]1c5c24)O3.c1ccc2c(c1)c1ccc3c4c1c1c2ccc[n+]1C41c2c(ccc4c5cnccc5n5c6ccccc6[n+]1c5c24)O3.c1ccc2c(c1)c1ccc3c4c1c1c2ccc[n+]1C41c2c(ccc4c5nccnc5n5c6ccccc6[n+]1c5c24)O3.

What is the InChIKey of 21,36-dioxa-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;36-methyl-21-oxa-32,36-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;20-oxa-9-aza-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,9.010,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4(16),5,7,10,12,14,17,22,24(37),25,27,29,31(36),32,34-heptadecaene;21-oxa-28,32-diaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26(31),27,29,33,35,37,39-nonadecaene;21-oxa-36-thia-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;21-oxa-27,30,32-triaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26,28,30,33,35,37,39-nonadecaene?

The InChIKey is IJHBPPAAISOBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N4O.C36H18N4O.C35H17N5O.C35H17N3O2.C35H17N3OS.C33H17N3O/c1-37-18-16-26-34(37)40-35-30-23(21-9-4-5-11-25(21)39(26)35)13-15-28-32(30)36(40)31-27(41-28)14-12-22-19-7-2-3-8-20(19)24-10-6-17-38(36)33(24)29(22)31;1-2-7-20-19(6-1)21-11-13-28-32-30(21)34-23(20)8-5-17-38(34)36(32)33-29(41-28)14-12-22-24-18-37-16-15-25(24)39-26-9-3-4-10-27(26)40(36)35(39)31(22)33;1-2-7-19-18(6-1)20-11-13-25-29-27(20)32-21(19)8-5-17-38(32)35(29)30-26(41-25)14-12-22-28(30)34-39(33-31(22)36-15-16-37-33)23-9-3-4-10-24(23)40(34)35;1-2-7-19-18(6-1)21-11-13-26-30-28(21)32-23(19)9-5-16-36(32)35(30)31-27(40-26)14-12-22-20-8-3-4-10-24(20)37-25-15-17-39-34(25)38(35)33(37)29(22)31;1-2-7-19-18(6-1)21-11-13-26-30-28(21)32-23(19)9-5-16-36(32)35(30)31-27(39-26)14-12-22-20-8-3-4-10-24(20)37-25-15-17-40-34(25)38(35)33(37)29(22)31;1-2-7-19-18(6-1)21-11-13-25-29-27(21)31-23(19)9-5-15-35(31)33(29)30-26(37-25)14-12-22-20-8-3-4-10-24(20)34-16-17-36(33)32(34)28(22)30/h2-18H,1H3;1-18H;1-17H;2*1-17H;1-17H/q6*+2.

What are the key properties of 21,36-dioxa-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;36-methyl-21-oxa-32,36-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;20-oxa-9-aza-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,9.010,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4(16),5,7,10,12,14,17,22,24(37),25,27,29,31(36),32,34-heptadecaene;21-oxa-28,32-diaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26(31),27,29,33,35,37,39-nonadecaene;21-oxa-36-thia-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;21-oxa-27,30,32-triaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26,28,30,33,35,37,39-nonadecaene?

21,36-dioxa-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;36-methyl-21-oxa-32,36-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;20-oxa-9-aza-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,9.010,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4(16),5,7,10,12,14,17,22,24(37),25,27,29,31(36),32,34-heptadecaene;21-oxa-28,32-diaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26(31),27,29,33,35,37,39-nonadecaene;21-oxa-36-thia-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;21-oxa-27,30,32-triaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26,28,30,33,35,37,39-nonadecaene has a molecular weight of 3081.37 g/mol, XLogP of 40.81, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 21,36-dioxa-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;36-methyl-21-oxa-32,36-diaza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;20-oxa-9-aza-6,35-diazoniaundecacyclo[19.16.0.02,6.02,35.03,19.04,16.05,9.010,15.024,37.025,30.031,36]heptatriaconta-1(21),3(19),4(16),5,7,10,12,14,17,22,24(37),25,27,29,31(36),32,34-heptadecaene;21-oxa-28,32-diaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26(31),27,29,33,35,37,39-nonadecaene;21-oxa-36-thia-32-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,31.032,39.033,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26,28,30,33(37),34,38-octadecaene;21-oxa-27,30,32-triaza-6,39-diazoniadodecacyclo[20.19.0.02,6.02,39.03,20.04,17.05,10.011,16.025,41.026,31.032,40.033,38]hentetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(41),26,28,30,33,35,37,39-nonadecaene is sourced from PubChem (CID 158173714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).