28,28-dimethyl-16-thia-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene;17,17,29,29,35,37-hexamethyl-4,22,34-triaza-6,38-diazoniadodecacyclo[20.16.2.14,12.01,6.02,21.03,18.05,10.023,28.030,40.033,39.034,38.016,41]hentetraconta-2(21),3(18),5(10),6,8,12(41),13,15,19,23,25,27,30(40),31,33(39),35,37-heptadecaene;16,16,28,28,36-pentamethyl-4,21,33,36-tetraza-6-azoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34-hexadecaene;3,15,15,27,27-pentamethyl-3,10,22,39-tetraza-37-azoniatridecacyclo[20.19.2.128,32.01,37.02,10.04,9.011,42.014,43.016,21.023,41.026,40.033,38.039,44]tetratetraconta-4,6,8,11(42),12,14(43),16,18,20,23(41),24,26(40),28,30,32(44),33(38),34,36-octadecaene;16,16,28,28-tetramethyl-35-phenyl-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene

C207H157N25S+8 — CID 158131367

About 28,28-dimethyl-16-thia-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene;17,17,29,29,35,37-hexamethyl-4,22,34-triaza-6,38-diazoniadodecacyclo[20.16.2.14,12.01,6.02,21.03,18.05,10.023,28.030,40.033,39.034,38.016,41]hentetraconta-2(21),3(18),5(10),6,8,12(41),13,15,19,23,25,27,30(40),31,33(39),35,37-heptadecaene;16,16,28,28,36-pentamethyl-4,21,33,36-tetraza-6-azoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34-hexadecaene;3,15,15,27,27-pentamethyl-3,10,22,39-tetraza-37-azoniatridecacyclo[20.19.2.128,32.01,37.02,10.04,9.011,42.014,43.016,21.023,41.026,40.033,38.039,44]tetratetraconta-4,6,8,11(42),12,14(43),16,18,20,23(41),24,26(40),28,30,32(44),33(38),34,36-octadecaene;16,16,28,28-tetramethyl-35-phenyl-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene

28,28-dimethyl-16-thia-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene;17,17,29,29,35,37-hexamethyl-4,22,34-triaza-6,38-diazoniadodecacyclo[20.16.2.14,12.01,6.02,21.03,18.05,10.023,28.030,40.033,39.034,38.016,41]hentetraconta-2(21),3(18),5(10),6,8,12(41),13,15,19,23,25,27,30(40),31,33(39),35,37-heptadecaene;16,16,28,28,36-pentamethyl-4,21,33,36-tetraza-6-azoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34-hexadecaene;3,15,15,27,27-pentamethyl-3,10,22,39-tetraza-37-azoniatridecacyclo[20.19.2.128,32.01,37.02,10.04,9.011,42.014,43.016,21.023,41.026,40.033,38.039,44]tetratetraconta-4,6,8,11(42),12,14(43),16,18,20,23(41),24,26(40),28,30,32(44),33(38),34,36-octadecaene;16,16,28,28-tetramethyl-35-phenyl-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene (PubChem CID 158131367) has the molecular formula C207H157N25S+8 and a molecular weight of 3026.77 g/mol. Its IUPAC name is 28,28-dimethyl-16-thia-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene;17,17,29,29,35,37-hexamethyl-4,22,34-triaza-6,38-diazoniadodecacyclo[20.16.2.14,12.01,6.02,21.03,18.05,10.023,28.030,40.033,39.034,38.016,41]hentetraconta-2(21),3(18),5(10),6,8,12(41),13,15,19,23,25,27,30(40),31,33(39),35,37-heptadecaene;16,16,28,28,36-pentamethyl-4,21,33,36-tetraza-6-azoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34-hexadecaene;3,15,15,27,27-pentamethyl-3,10,22,39-tetraza-37-azoniatridecacyclo[20.19.2.128,32.01,37.02,10.04,9.011,42.014,43.016,21.023,41.026,40.033,38.039,44]tetratetraconta-4,6,8,11(42),12,14(43),16,18,20,23(41),24,26(40),28,30,32(44),33(38),34,36-octadecaene;16,16,28,28-tetramethyl-35-phenyl-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene.

Molecular Properties

• Compound Name: 28,28-dimethyl-16-thia-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene;17,17,29,29,35,37-hexamethyl-4,22,34-triaza-6,38-diazoniadodecacyclo[20.16.2.14,12.01,6.02,21.03,18.05,10.023,28.030,40.033,39.034,38.016,41]hentetraconta-2(21),3(18),5(10),6,8,12(41),13,15,19,23,25,27,30(40),31,33(39),35,37-heptadecaene;16,16,28,28,36-pentamethyl-4,21,33,36-tetraza-6-azoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34-hexadecaene;3,15,15,27,27-pentamethyl-3,10,22,39-tetraza-37-azoniatridecacyclo[20.19.2.128,32.01,37.02,10.04,9.011,42.014,43.016,21.023,41.026,40.033,38.039,44]tetratetraconta-4,6,8,11(42),12,14(43),16,18,20,23(41),24,26(40),28,30,32(44),33(38),34,36-octadecaene;16,16,28,28-tetramethyl-35-phenyl-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene
• PubChem CID: 158131367
• Molecular Formula: C207H157N25S+8
• Molecular Weight: 3026.77 g/mol
• Exact Mass: 3024.27
• IUPAC Name: 28,28-dimethyl-16-thia-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene;17,17,29,29,35,37-hexamethyl-4,22,34-triaza-6,38-diazoniadodecacyclo[20.16.2.14,12.01,6.02,21.03,18.05,10.023,28.030,40.033,39.034,38.016,41]hentetraconta-2(21),3(18),5(10),6,8,12(41),13,15,19,23,25,27,30(40),31,33(39),35,37-heptadecaene;16,16,28,28,36-pentamethyl-4,21,33,36-tetraza-6-azoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34-hexadecaene;3,15,15,27,27-pentamethyl-3,10,22,39-tetraza-37-azoniatridecacyclo[20.19.2.128,32.01,37.02,10.04,9.011,42.014,43.016,21.023,41.026,40.033,38.039,44]tetratetraconta-4,6,8,11(42),12,14(43),16,18,20,23(41),24,26(40),28,30,32(44),33(38),34,36-octadecaene;16,16,28,28-tetramethyl-35-phenyl-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene
• SMILES: CC1(C)c2ccccc2N2c3ccc4c5c3C3(c6c(ccc1c62)-n1cc(-c2ccccc2)c[n+]13)[n+]1cccc2c3cccc(c3n-5c21)C4(C)C.CC1(C)c2ccccc2N2c3ccc4c5c3C3(c6c(ccc1c62)-n1ccc[n+]13)[n+]1cccc2c3cccc(c3n-5c21)S4.CN1C=CN2c3ccc4c5c3C3(c6c(ccc7c6-n6c8c(cccc8c8ccc[n+]3c86)C7(C)C)N5c3ccccc3C4(C)C)C12.CN1c2ccccc2N2c3ccc4c5c3C3(c6c(ccc7c6-n6c8c(cccc8c8ccc[n+]3c86)C7(C)C)N5c3ccccc3C4(C)C)C12.Cc1cc(C)[n+]2n1-c1ccc3c4c1C21c2c(ccc5c2N2c6c(cccc6C5(C)C)Cc5ccc[n+]1c52)N4c1ccccc1C3(C)C
• InChI: InChI=1S/C45H33N5.C44H34N5.C42H35N5.C40H32N5.C36H23N5S/c1-43(2)30-16-8-9-18-34(30)49-36-22-20-33-41-38(36)45(46-23-11-15-29-28-14-10-17-31(44(33,3)4)39(28)50(41)42(29)46)37-35(21-19-32(43)40(37)49)47-24-27(25-48(45)47)26-12-6-5-7-13-26;1-42(2)26-14-6-7-16-30(26)47-33-21-19-29-39-35(33)44(46-23-11-13-25-24-12-10-15-27(43(29,3)4)37(24)49(39)40(25)46)36-34(22-20-28(42)38(36)47)48-32-18-9-8-17-31(32)45(5)41(44)48;1-23-21-24(2)47-42-34-32(44-31-15-8-7-13-27(31)40(3,4)29-17-19-33(46(23)47)35(42)37(29)44)18-16-30-38(34)45-36-25(11-9-14-28(36)41(30,5)6)22-26-12-10-20-43(42)39(26)45;1-38(2)24-12-6-7-14-28(24)44-30-18-16-27-35-32(30)40(31-29(17-15-26(38)34(31)44)42-21-20-41(5)37(40)42)43-19-9-11-23-22-10-8-13-25(39(27,3)4)33(22)45(35)36(23)43;1-35(2)22-10-3-4-11-24(22)40-26-15-16-28-33-30(26)36(29-25(14-13-23(35)32(29)40)38-18-7-19-39(36)38)37-17-6-9-21-20-8-5-12-27(42-28)31(20)41(33)34(21)37/h5-25H,1-4H3;6-23,41H,1-5H3;7-21H,22H2,1-6H3;6-21,37H,1-5H3;3-19H,1-2H3/q+2;+1;+2;+1;+2
• InChIKey: AOCQUHQNKLKSLP-UHFFFAOYSA-N
• XLogP: 40.76
• TPSA: 97.95 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 1
• Heavy Atoms: 233
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3026.77
LogP ≤ 5	40.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 28,28-dimethyl-16-thia-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene;17,17,29,29,35,37-hexamethyl-4,22,34-triaza-6,38-diazoniadodecacyclo[20.16.2.14,12.01,6.02,21.03,18.05,10.023,28.030,40.033,39.034,38.016,41]hentetraconta-2(21),3(18),5(10),6,8,12(41),13,15,19,23,25,27,30(40),31,33(39),35,37-heptadecaene;16,16,28,28,36-pentamethyl-4,21,33,36-tetraza-6-azoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34-hexadecaene;3,15,15,27,27-pentamethyl-3,10,22,39-tetraza-37-azoniatridecacyclo[20.19.2.128,32.01,37.02,10.04,9.011,42.014,43.016,21.023,41.026,40.033,38.039,44]tetratetraconta-4,6,8,11(42),12,14(43),16,18,20,23(41),24,26(40),28,30,32(44),33(38),34,36-octadecaene;16,16,28,28-tetramethyl-35-phenyl-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene?

The IUPAC name of 28,28-dimethyl-16-thia-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene;17,17,29,29,35,37-hexamethyl-4,22,34-triaza-6,38-diazoniadodecacyclo[20.16.2.14,12.01,6.02,21.03,18.05,10.023,28.030,40.033,39.034,38.016,41]hentetraconta-2(21),3(18),5(10),6,8,12(41),13,15,19,23,25,27,30(40),31,33(39),35,37-heptadecaene;16,16,28,28,36-pentamethyl-4,21,33,36-tetraza-6-azoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34-hexadecaene;3,15,15,27,27-pentamethyl-3,10,22,39-tetraza-37-azoniatridecacyclo[20.19.2.128,32.01,37.02,10.04,9.011,42.014,43.016,21.023,41.026,40.033,38.039,44]tetratetraconta-4,6,8,11(42),12,14(43),16,18,20,23(41),24,26(40),28,30,32(44),33(38),34,36-octadecaene;16,16,28,28-tetramethyl-35-phenyl-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene (CID 158131367) is 28,28-dimethyl-16-thia-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene;17,17,29,29,35,37-hexamethyl-4,22,34-triaza-6,38-diazoniadodecacyclo[20.16.2.14,12.01,6.02,21.03,18.05,10.023,28.030,40.033,39.034,38.016,41]hentetraconta-2(21),3(18),5(10),6,8,12(41),13,15,19,23,25,27,30(40),31,33(39),35,37-heptadecaene;16,16,28,28,36-pentamethyl-4,21,33,36-tetraza-6-azoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34-hexadecaene;3,15,15,27,27-pentamethyl-3,10,22,39-tetraza-37-azoniatridecacyclo[20.19.2.128,32.01,37.02,10.04,9.011,42.014,43.016,21.023,41.026,40.033,38.039,44]tetratetraconta-4,6,8,11(42),12,14(43),16,18,20,23(41),24,26(40),28,30,32(44),33(38),34,36-octadecaene;16,16,28,28-tetramethyl-35-phenyl-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene.

What is the SMILES notation for 28,28-dimethyl-16-thia-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene;17,17,29,29,35,37-hexamethyl-4,22,34-triaza-6,38-diazoniadodecacyclo[20.16.2.14,12.01,6.02,21.03,18.05,10.023,28.030,40.033,39.034,38.016,41]hentetraconta-2(21),3(18),5(10),6,8,12(41),13,15,19,23,25,27,30(40),31,33(39),35,37-heptadecaene;16,16,28,28,36-pentamethyl-4,21,33,36-tetraza-6-azoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34-hexadecaene;3,15,15,27,27-pentamethyl-3,10,22,39-tetraza-37-azoniatridecacyclo[20.19.2.128,32.01,37.02,10.04,9.011,42.014,43.016,21.023,41.026,40.033,38.039,44]tetratetraconta-4,6,8,11(42),12,14(43),16,18,20,23(41),24,26(40),28,30,32(44),33(38),34,36-octadecaene;16,16,28,28-tetramethyl-35-phenyl-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene?

The canonical SMILES for 28,28-dimethyl-16-thia-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene;17,17,29,29,35,37-hexamethyl-4,22,34-triaza-6,38-diazoniadodecacyclo[20.16.2.14,12.01,6.02,21.03,18.05,10.023,28.030,40.033,39.034,38.016,41]hentetraconta-2(21),3(18),5(10),6,8,12(41),13,15,19,23,25,27,30(40),31,33(39),35,37-heptadecaene;16,16,28,28,36-pentamethyl-4,21,33,36-tetraza-6-azoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34-hexadecaene;3,15,15,27,27-pentamethyl-3,10,22,39-tetraza-37-azoniatridecacyclo[20.19.2.128,32.01,37.02,10.04,9.011,42.014,43.016,21.023,41.026,40.033,38.039,44]tetratetraconta-4,6,8,11(42),12,14(43),16,18,20,23(41),24,26(40),28,30,32(44),33(38),34,36-octadecaene;16,16,28,28-tetramethyl-35-phenyl-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene is CC1(C)c2ccccc2N2c3ccc4c5c3C3(c6c(ccc1c62)-n1cc(-c2ccccc2)c[n+]13)[n+]1cccc2c3cccc(c3n-5c21)C4(C)C.CC1(C)c2ccccc2N2c3ccc4c5c3C3(c6c(ccc1c62)-n1ccc[n+]13)[n+]1cccc2c3cccc(c3n-5c21)S4.CN1C=CN2c3ccc4c5c3C3(c6c(ccc7c6-n6c8c(cccc8c8ccc[n+]3c86)C7(C)C)N5c3ccccc3C4(C)C)C12.CN1c2ccccc2N2c3ccc4c5c3C3(c6c(ccc7c6-n6c8c(cccc8c8ccc[n+]3c86)C7(C)C)N5c3ccccc3C4(C)C)C12.Cc1cc(C)[n+]2n1-c1ccc3c4c1C21c2c(ccc5c2N2c6c(cccc6C5(C)C)Cc5ccc[n+]1c52)N4c1ccccc1C3(C)C.

What is the InChIKey of 28,28-dimethyl-16-thia-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene;17,17,29,29,35,37-hexamethyl-4,22,34-triaza-6,38-diazoniadodecacyclo[20.16.2.14,12.01,6.02,21.03,18.05,10.023,28.030,40.033,39.034,38.016,41]hentetraconta-2(21),3(18),5(10),6,8,12(41),13,15,19,23,25,27,30(40),31,33(39),35,37-heptadecaene;16,16,28,28,36-pentamethyl-4,21,33,36-tetraza-6-azoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34-hexadecaene;3,15,15,27,27-pentamethyl-3,10,22,39-tetraza-37-azoniatridecacyclo[20.19.2.128,32.01,37.02,10.04,9.011,42.014,43.016,21.023,41.026,40.033,38.039,44]tetratetraconta-4,6,8,11(42),12,14(43),16,18,20,23(41),24,26(40),28,30,32(44),33(38),34,36-octadecaene;16,16,28,28-tetramethyl-35-phenyl-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene?

The InChIKey is AOCQUHQNKLKSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N5.C44H34N5.C42H35N5.C40H32N5.C36H23N5S/c1-43(2)30-16-8-9-18-34(30)49-36-22-20-33-41-38(36)45(46-23-11-15-29-28-14-10-17-31(44(33,3)4)39(28)50(41)42(29)46)37-35(21-19-32(43)40(37)49)47-24-27(25-48(45)47)26-12-6-5-7-13-26;1-42(2)26-14-6-7-16-30(26)47-33-21-19-29-39-35(33)44(46-23-11-13-25-24-12-10-15-27(43(29,3)4)37(24)49(39)40(25)46)36-34(22-20-28(42)38(36)47)48-32-18-9-8-17-31(32)45(5)41(44)48;1-23-21-24(2)47-42-34-32(44-31-15-8-7-13-27(31)40(3,4)29-17-19-33(46(23)47)35(42)37(29)44)18-16-30-38(34)45-36-25(11-9-14-28(36)41(30,5)6)22-26-12-10-20-43(42)39(26)45;1-38(2)24-12-6-7-14-28(24)44-30-18-16-27-35-32(30)40(31-29(17-15-26(38)34(31)44)42-21-20-41(5)37(40)42)43-19-9-11-23-22-10-8-13-25(39(27,3)4)33(22)45(35)36(23)43;1-35(2)22-10-3-4-11-24(22)40-26-15-16-28-33-30(26)36(29-25(14-13-23(35)32(29)40)38-18-7-19-39(36)38)37-17-6-9-21-20-8-5-12-27(42-28)31(20)41(33)34(21)37/h5-25H,1-4H3;6-23,41H,1-5H3;7-21H,22H2,1-6H3;6-21,37H,1-5H3;3-19H,1-2H3/q+2;+1;+2;+1;+2.

What are the key properties of 28,28-dimethyl-16-thia-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene;17,17,29,29,35,37-hexamethyl-4,22,34-triaza-6,38-diazoniadodecacyclo[20.16.2.14,12.01,6.02,21.03,18.05,10.023,28.030,40.033,39.034,38.016,41]hentetraconta-2(21),3(18),5(10),6,8,12(41),13,15,19,23,25,27,30(40),31,33(39),35,37-heptadecaene;16,16,28,28,36-pentamethyl-4,21,33,36-tetraza-6-azoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34-hexadecaene;3,15,15,27,27-pentamethyl-3,10,22,39-tetraza-37-azoniatridecacyclo[20.19.2.128,32.01,37.02,10.04,9.011,42.014,43.016,21.023,41.026,40.033,38.039,44]tetratetraconta-4,6,8,11(42),12,14(43),16,18,20,23(41),24,26(40),28,30,32(44),33(38),34,36-octadecaene;16,16,28,28-tetramethyl-35-phenyl-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene?

28,28-dimethyl-16-thia-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene;17,17,29,29,35,37-hexamethyl-4,22,34-triaza-6,38-diazoniadodecacyclo[20.16.2.14,12.01,6.02,21.03,18.05,10.023,28.030,40.033,39.034,38.016,41]hentetraconta-2(21),3(18),5(10),6,8,12(41),13,15,19,23,25,27,30(40),31,33(39),35,37-heptadecaene;16,16,28,28,36-pentamethyl-4,21,33,36-tetraza-6-azoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34-hexadecaene;3,15,15,27,27-pentamethyl-3,10,22,39-tetraza-37-azoniatridecacyclo[20.19.2.128,32.01,37.02,10.04,9.011,42.014,43.016,21.023,41.026,40.033,38.039,44]tetratetraconta-4,6,8,11(42),12,14(43),16,18,20,23(41),24,26(40),28,30,32(44),33(38),34,36-octadecaene;16,16,28,28-tetramethyl-35-phenyl-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene has a molecular weight of 3026.77 g/mol, XLogP of 40.76, 1 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 28,28-dimethyl-16-thia-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene;17,17,29,29,35,37-hexamethyl-4,22,34-triaza-6,38-diazoniadodecacyclo[20.16.2.14,12.01,6.02,21.03,18.05,10.023,28.030,40.033,39.034,38.016,41]hentetraconta-2(21),3(18),5(10),6,8,12(41),13,15,19,23,25,27,30(40),31,33(39),35,37-heptadecaene;16,16,28,28,36-pentamethyl-4,21,33,36-tetraza-6-azoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34-hexadecaene;3,15,15,27,27-pentamethyl-3,10,22,39-tetraza-37-azoniatridecacyclo[20.19.2.128,32.01,37.02,10.04,9.011,42.014,43.016,21.023,41.026,40.033,38.039,44]tetratetraconta-4,6,8,11(42),12,14(43),16,18,20,23(41),24,26(40),28,30,32(44),33(38),34,36-octadecaene;16,16,28,28-tetramethyl-35-phenyl-4,21,33-triaza-6,37-diazoniadodecacyclo[19.16.2.14,11.01,6.02,20.03,17.05,10.022,27.029,39.032,38.033,37.015,40]tetraconta-2(20),3(17),5(10),6,8,11(40),12,14,18,22,24,26,29(39),30,32(38),34,36-heptadecaene is sourced from PubChem (CID 158131367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).