3-thia-14,17,21-triazahexacyclo[11.11.0.02,10.04,9.014,18.019,24]tetracosa-1(13),2(10),4,6,8,11,15,17,19(24),20,22-undecaene;3-thia-17,21,24-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14(19),15,17,20,22-undecaene;9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene;9-thia-17,21,24-triazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3,5,7,11,14(19),15,17,20,22-undecaene;16-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene;22-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.016,21]tetracosa-1(13),3,5,7(12),8,10,14,16,18,20,23-undecaene

C120H66N18S6 — CID 163608848

IUPAC3-thia-14,17,21-triazahexacyclo[11.11.0.02,10.04,9.014,18.019,24]tetracosa-1(13),2(10),4,6,8,11,15,17,19(24),20,22-undecaene;3-thia-17,21,24-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14(19),15,17,20,22-undecaene;9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene;9-thia-17,21,24-triazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3,5,7,11,14(19),15,17,20,22-undecaene;16-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene;22-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.016,21]tetracosa-1(13),3,5,7(12),8,10,14,16,18,20,23-undecaene
SMILESc1ccc2c(c1)sc1c2ccc2c1c1ccncc1c1nccn21.c1ccc2c(c1)sc1c2ccc2c3ccncc3c3nccn3c21.c1ccc2c(c1)sc1cc3c(cc12)c1ccncc1c1nccn31.c1ccc2c(c1)sc1cc3c4ccncc4c4nccn4c3cc12.c1ccc2c(c1)sc1ccc3c(c4ccncc4c4nccn34)c12.c1ccc2c(c1)sc1ccc3c4ccncc4c4nccn4c3c12
InChIInChI=1S/6C20H11N3S/c1-2-4-18-13(3-1)15-9-17-14(10-19(15)24-18)12-5-6-21-11-16(12)20-22-7-8-23(17)20;1-2-4-18-13(3-1)15-9-14-12-5-6-21-11-16(12)20-22-7-8-23(20)17(14)10-19(15)24-18;1-2-4-16-14(3-1)18-17(24-16)6-5-13-12-7-8-21-11-15(12)20-22-9-10-23(20)19(13)18;1-2-4-16-13(3-1)19-17(24-16)6-5-15-18(19)12-7-8-21-11-14(12)20-22-9-10-23(15)20;1-2-4-17-13(3-1)15-6-5-14-12-7-8-21-11-16(12)20-22-9-10-23(20)18(14)19(15)24-17;1-2-4-17-12(3-1)14-5-6-16-18(19(14)24-17)13-7-8-21-11-15(13)20-22-9-10-23(16)20/h6*1-11H
InChIKeyHEECQSVQPPMFHX-UHFFFAOYSA-N
MW1952.38 g/mol
LogP32.42
Rot. Bonds

About 3-thia-14,17,21-triazahexacyclo[11.11.0.02,10.04,9.014,18.019,24]tetracosa-1(13),2(10),4,6,8,11,15,17,19(24),20,22-undecaene;3-thia-17,21,24-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14(19),15,17,20,22-undecaene;9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene;9-thia-17,21,24-triazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3,5,7,11,14(19),15,17,20,22-undecaene;16-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene;22-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.016,21]tetracosa-1(13),3,5,7(12),8,10,14,16,18,20,23-undecaene

3-thia-14,17,21-triazahexacyclo[11.11.0.02,10.04,9.014,18.019,24]tetracosa-1(13),2(10),4,6,8,11,15,17,19(24),20,22-undecaene;3-thia-17,21,24-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14(19),15,17,20,22-undecaene;9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene;9-thia-17,21,24-triazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3,5,7,11,14(19),15,17,20,22-undecaene;16-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene;22-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.016,21]tetracosa-1(13),3,5,7(12),8,10,14,16,18,20,23-undecaene (PubChem CID 163608848) has the molecular formula C120H66N18S6 and a molecular weight of 1952.38 g/mol. Its IUPAC name is 3-thia-14,17,21-triazahexacyclo[11.11.0.02,10.04,9.014,18.019,24]tetracosa-1(13),2(10),4,6,8,11,15,17,19(24),20,22-undecaene;3-thia-17,21,24-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14(19),15,17,20,22-undecaene;9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene;9-thia-17,21,24-triazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3,5,7,11,14(19),15,17,20,22-undecaene;16-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene;22-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.016,21]tetracosa-1(13),3,5,7(12),8,10,14,16,18,20,23-undecaene.

Molecular Properties

Compound Name3-thia-14,17,21-triazahexacyclo[11.11.0.02,10.04,9.014,18.019,24]tetracosa-1(13),2(10),4,6,8,11,15,17,19(24),20,22-undecaene;3-thia-17,21,24-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14(19),15,17,20,22-undecaene;9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene;9-thia-17,21,24-triazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3,5,7,11,14(19),15,17,20,22-undecaene;16-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene;22-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.016,21]tetracosa-1(13),3,5,7(12),8,10,14,16,18,20,23-undecaene
PubChem CID163608848
Molecular FormulaC120H66N18S6
Molecular Weight1952.38 g/mol
Exact Mass1950.40
IUPAC Name3-thia-14,17,21-triazahexacyclo[11.11.0.02,10.04,9.014,18.019,24]tetracosa-1(13),2(10),4,6,8,11,15,17,19(24),20,22-undecaene;3-thia-17,21,24-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14(19),15,17,20,22-undecaene;9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene;9-thia-17,21,24-triazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3,5,7,11,14(19),15,17,20,22-undecaene;16-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene;22-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.016,21]tetracosa-1(13),3,5,7(12),8,10,14,16,18,20,23-undecaene
SMILESc1ccc2c(c1)sc1c2ccc2c1c1ccncc1c1nccn21.c1ccc2c(c1)sc1c2ccc2c3ccncc3c3nccn3c21.c1ccc2c(c1)sc1cc3c(cc12)c1ccncc1c1nccn31.c1ccc2c(c1)sc1cc3c4ccncc4c4nccn4c3cc12.c1ccc2c(c1)sc1ccc3c(c4ccncc4c4nccn34)c12.c1ccc2c(c1)sc1ccc3c4ccncc4c4nccn4c3c12
InChIInChI=1S/6C20H11N3S/c1-2-4-18-13(3-1)15-9-17-14(10-19(15)24-18)12-5-6-21-11-16(12)20-22-7-8-23(17)20;1-2-4-18-13(3-1)15-9-14-12-5-6-21-11-16(12)20-22-7-8-23(20)17(14)10-19(15)24-18;1-2-4-16-14(3-1)18-17(24-16)6-5-13-12-7-8-21-11-15(12)20-22-9-10-23(20)19(13)18;1-2-4-16-13(3-1)19-17(24-16)6-5-15-18(19)12-7-8-21-11-14(12)20-22-9-10-23(15)20;1-2-4-17-13(3-1)15-6-5-14-12-7-8-21-11-16(12)20-22-9-10-23(20)18(14)19(15)24-17;1-2-4-17-12(3-1)14-5-6-16-18(19(14)24-17)13-7-8-21-11-15(13)20-22-9-10-23(16)20/h6*1-11H
InChIKeyHEECQSVQPPMFHX-UHFFFAOYSA-N
XLogP32.42
TPSA181.14 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001952.38
LogP ≤ 532.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 3-thia-14,17,21-triazahexacyclo[11.11.0.02,10.04,9.014,18.019,24]tetracosa-1(13),2(10),4,6,8,11,15,17,19(24),20,22-undecaene;3-thia-17,21,24-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14(19),15,17,20,22-undecaene;9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene;9-thia-17,21,24-triazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3,5,7,11,14(19),15,17,20,22-undecaene;16-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene;22-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.016,21]tetracosa-1(13),3,5,7(12),8,10,14,16,18,20,23-undecaene with MolForge

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Related Compounds

18,23-dithia-4,7,11-triazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.022,30.024,29]hentriaconta-1,3(15),5,7,9(14),10,12,16,19(31),20,22(30),24,26,28-tetradecaene
CID 163552219
18,27-dithia-5,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.020,28.021,26]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,19(31),20(28),21,23,25,29-tetradecaene
CID 163510257
18,27-dithia-4,7-diazaoctacyclo[15.14.0.03,15.04,8.09,14.019,31.020,28.021,26]hentriaconta-1,3(15),5,7,9,11,13,16,19(31),20(28),21,23,25,29-tetradecaene
CID 163597130
9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene
CID 163514529
18,28-dithia-3,6-diazaoctacyclo[15.14.0.02,14.03,7.08,13.019,31.021,29.022,27]hentriaconta-1(17),2(14),4,6,8,10,12,15,19(31),20,22,24,26,29-tetradecaene
CID 163648136
18,29-dithia-10,13-diazaoctacyclo[15.14.0.02,14.03,8.09,13.019,31.022,30.023,28]hentriaconta-1(17),2(14),3,5,7,9,11,15,19(31),20,22(30),23,25,27-tetradecaene
CID 163438246
9-thia-14,17-diazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
CID 163769030
21,31-dithia-4,10,13-triazaoctacyclo[15.14.0.02,14.03,8.09,13.018,30.020,28.022,27]hentriaconta-1(17),2(14),3(8),4,6,9,11,15,18(30),19,22,24,26,28-tetradecaene
CID 163606000
13,27-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,28,30,32,34-hexadecaene;13,28-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.029,34]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),29,31,33-hexadecaene;13,33-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.026,34.027,32]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27,29,31,34-hexadecaene;13,34-dithia-10-azanonacyclo[22.11.0.02,10.03,8.011,23.012,20.014,19.027,35.028,33]pentatriaconta-1(24),2,4,6,8,11(23),12(20),14,16,18,21,25,27(35),28,30,32-hexadecaene
CID 161396381
9-imidazo[1,2-f]phenanthridin-11-yloxy-16-thia-2,5-diazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene
CID 162487172
9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene;10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 159913663
31-phenyl-26-thia-5,8,31-triazaoctacyclo[15.14.0.03,15.04,8.09,14.018,30.019,27.020,25]hentriaconta-1(17),2,4,6,9,11,13,15,18(30),19(27),20,22,24,28-tetradecaene
CID 140956564

Frequently Asked Questions

What is the IUPAC name of 3-thia-14,17,21-triazahexacyclo[11.11.0.02,10.04,9.014,18.019,24]tetracosa-1(13),2(10),4,6,8,11,15,17,19(24),20,22-undecaene;3-thia-17,21,24-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14(19),15,17,20,22-undecaene;9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene;9-thia-17,21,24-triazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3,5,7,11,14(19),15,17,20,22-undecaene;16-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene;22-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.016,21]tetracosa-1(13),3,5,7(12),8,10,14,16,18,20,23-undecaene?
The IUPAC name of 3-thia-14,17,21-triazahexacyclo[11.11.0.02,10.04,9.014,18.019,24]tetracosa-1(13),2(10),4,6,8,11,15,17,19(24),20,22-undecaene;3-thia-17,21,24-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14(19),15,17,20,22-undecaene;9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene;9-thia-17,21,24-triazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3,5,7,11,14(19),15,17,20,22-undecaene;16-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene;22-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.016,21]tetracosa-1(13),3,5,7(12),8,10,14,16,18,20,23-undecaene (CID 163608848) is 3-thia-14,17,21-triazahexacyclo[11.11.0.02,10.04,9.014,18.019,24]tetracosa-1(13),2(10),4,6,8,11,15,17,19(24),20,22-undecaene;3-thia-17,21,24-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14(19),15,17,20,22-undecaene;9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene;9-thia-17,21,24-triazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3,5,7,11,14(19),15,17,20,22-undecaene;16-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene;22-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.016,21]tetracosa-1(13),3,5,7(12),8,10,14,16,18,20,23-undecaene.
What is the SMILES notation for 3-thia-14,17,21-triazahexacyclo[11.11.0.02,10.04,9.014,18.019,24]tetracosa-1(13),2(10),4,6,8,11,15,17,19(24),20,22-undecaene;3-thia-17,21,24-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14(19),15,17,20,22-undecaene;9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene;9-thia-17,21,24-triazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3,5,7,11,14(19),15,17,20,22-undecaene;16-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene;22-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.016,21]tetracosa-1(13),3,5,7(12),8,10,14,16,18,20,23-undecaene?
The canonical SMILES for 3-thia-14,17,21-triazahexacyclo[11.11.0.02,10.04,9.014,18.019,24]tetracosa-1(13),2(10),4,6,8,11,15,17,19(24),20,22-undecaene;3-thia-17,21,24-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14(19),15,17,20,22-undecaene;9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene;9-thia-17,21,24-triazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3,5,7,11,14(19),15,17,20,22-undecaene;16-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene;22-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.016,21]tetracosa-1(13),3,5,7(12),8,10,14,16,18,20,23-undecaene is c1ccc2c(c1)sc1c2ccc2c1c1ccncc1c1nccn21.c1ccc2c(c1)sc1c2ccc2c3ccncc3c3nccn3c21.c1ccc2c(c1)sc1cc3c(cc12)c1ccncc1c1nccn31.c1ccc2c(c1)sc1cc3c4ccncc4c4nccn4c3cc12.c1ccc2c(c1)sc1ccc3c(c4ccncc4c4nccn34)c12.c1ccc2c(c1)sc1ccc3c4ccncc4c4nccn4c3c12.
What is the InChIKey of 3-thia-14,17,21-triazahexacyclo[11.11.0.02,10.04,9.014,18.019,24]tetracosa-1(13),2(10),4,6,8,11,15,17,19(24),20,22-undecaene;3-thia-17,21,24-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14(19),15,17,20,22-undecaene;9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene;9-thia-17,21,24-triazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3,5,7,11,14(19),15,17,20,22-undecaene;16-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene;22-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.016,21]tetracosa-1(13),3,5,7(12),8,10,14,16,18,20,23-undecaene?
The InChIKey is HEECQSVQPPMFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/6C20H11N3S/c1-2-4-18-13(3-1)15-9-17-14(10-19(15)24-18)12-5-6-21-11-16(12)20-22-7-8-23(17)20;1-2-4-18-13(3-1)15-9-14-12-5-6-21-11-16(12)20-22-7-8-23(20)17(14)10-19(15)24-18;1-2-4-16-14(3-1)18-17(24-16)6-5-13-12-7-8-21-11-15(12)20-22-9-10-23(20)19(13)18;1-2-4-16-13(3-1)19-17(24-16)6-5-15-18(19)12-7-8-21-11-14(12)20-22-9-10-23(15)20;1-2-4-17-13(3-1)15-6-5-14-12-7-8-21-11-16(12)20-22-9-10-23(20)18(14)19(15)24-17;1-2-4-17-12(3-1)14-5-6-16-18(19(14)24-17)13-7-8-21-11-15(13)20-22-9-10-23(16)20/h6*1-11H.
What are the key properties of 3-thia-14,17,21-triazahexacyclo[11.11.0.02,10.04,9.014,18.019,24]tetracosa-1(13),2(10),4,6,8,11,15,17,19(24),20,22-undecaene;3-thia-17,21,24-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14(19),15,17,20,22-undecaene;9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene;9-thia-17,21,24-triazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3,5,7,11,14(19),15,17,20,22-undecaene;16-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene;22-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.016,21]tetracosa-1(13),3,5,7(12),8,10,14,16,18,20,23-undecaene?
3-thia-14,17,21-triazahexacyclo[11.11.0.02,10.04,9.014,18.019,24]tetracosa-1(13),2(10),4,6,8,11,15,17,19(24),20,22-undecaene;3-thia-17,21,24-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14(19),15,17,20,22-undecaene;9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene;9-thia-17,21,24-triazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3,5,7,11,14(19),15,17,20,22-undecaene;16-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene;22-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.016,21]tetracosa-1(13),3,5,7(12),8,10,14,16,18,20,23-undecaene has a molecular weight of 1952.38 g/mol, XLogP of 32.42, 0 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thia-14,17,21-triazahexacyclo[11.11.0.02,10.04,9.014,18.019,24]tetracosa-1(13),2(10),4,6,8,11,15,17,19(24),20,22-undecaene;3-thia-17,21,24-triazahexacyclo[11.11.0.02,10.04,9.014,19.020,24]tetracosa-1(13),2(10),4,6,8,11,14(19),15,17,20,22-undecaene;9-thia-14,17,21-triazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,15,17,19(24),20,22-undecaene;9-thia-17,21,24-triazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3,5,7,11,14(19),15,17,20,22-undecaene;16-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.017,22]tetracosa-1(13),3,5,7(12),8,10,14,17,19,21,23-undecaene;22-thia-2,5,9-triazahexacyclo[11.11.0.02,6.07,12.015,23.016,21]tetracosa-1(13),3,5,7(12),8,10,14,16,18,20,23-undecaene is sourced from PubChem (CID 163608848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).