3,9,15,21,27,33-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,8,15,20,27,32-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,9,11,14(25),16,18,21,23,28,30,34-tetradecaene;3,16,29-triazatridecacyclo[26.11.0.02,14.03,7.04,38.08,13.012,17.015,27.016,20.021,26.025,30.029,33.034,39]nonatriaconta-1,4,6,8(13),9,11,14,17,19,21,23,25,27,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene

C156H59N21O3S3 — CID 159089548

IUPAC3,9,15,21,27,33-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,8,15,20,27,32-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,9,11,14(25),16,18,21,23,28,30,34-tetradecaene;3,16,29-triazatridecacyclo[26.11.0.02,14.03,7.04,38.08,13.012,17.015,27.016,20.021,26.025,30.029,33.034,39]nonatriaconta-1,4,6,8(13),9,11,14,17,19,21,23,25,27,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene
SMILESC1=C2c3ccc4n5ccc6c5c5c(c7c8c9c%10c(ccn%10c%10ccc6n%10c95)c5ccc(n58)N(C1)C27)n34.c1[nH]c2c3c1c1ccc4c5[nH]cc6c5c5c(c3c3c7c8c(c[nH]c8c8ccc6n8c57)c5ccc2n53)n14.c1cc2c3c(c1)c1ccc4c5cccc6c5c5c(c3c3c7c8c(cccc8c8ccc6n8c75)c5ccc2n53)n14.c1oc2c3c1c1ccc4c5occ6c5c5c(c3c3c7c8c(coc8c8ccc6n8c57)c5ccc2n53)n14.c1sc2c3c1c1ccc4c5scc6c5c5c(c3c3c7c8c(csc8c8ccc6n8c57)c5ccc2n53)n14
InChIInChI=1S/C36H15N3.C30H14N6.C30H12N6.C30H9N3O3.C30H9N3S3/c1-4-16-22-10-12-24-18-6-2-8-20-26-14-15-27-21-9-3-7-19-25-13-11-23-17(5-1)28(16)31-34(37(22)24)32(29(18)20)36(39(26)27)33(30(19)21)35(31)38(23)25;1-4-19-31-11-8-14-17-3-6-21-33-12-9-15-18-2-5-20-32-10-7-13-16(1)34(19)28-22(25(13)32)29(35(18)20)24(27(15)33)30(36(17)21)23(28)26(14)31;1-4-16-25-20-11(8-32-25)14-3-6-18-27-21-12(9-33-27)15-2-5-17-26-19-10(7-31-26)13(1)34(16)28-22(19)29(35(15)17)24(21)30(23(20)28)36(14)18;2*1-4-16-28-20-11(8-35-28)14-3-6-18-30-21-12(9-36-30)15-2-5-17-29-19-10(7-34-29)13(1)31(16)25-22(19)26(32(15)17)24(21)27(23(20)25)33(14)18/h1-15H;1-11,27H,12H2;1-9,31-33H;2*1-9H
InChIKeyKBWOOWUVGYKTFC-UHFFFAOYSA-N
MW2371.53 g/mol
LogP40.90
Rot. Bonds

About 3,9,15,21,27,33-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,8,15,20,27,32-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,9,11,14(25),16,18,21,23,28,30,34-tetradecaene;3,16,29-triazatridecacyclo[26.11.0.02,14.03,7.04,38.08,13.012,17.015,27.016,20.021,26.025,30.029,33.034,39]nonatriaconta-1,4,6,8(13),9,11,14,17,19,21,23,25,27,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene

3,9,15,21,27,33-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,8,15,20,27,32-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,9,11,14(25),16,18,21,23,28,30,34-tetradecaene;3,16,29-triazatridecacyclo[26.11.0.02,14.03,7.04,38.08,13.012,17.015,27.016,20.021,26.025,30.029,33.034,39]nonatriaconta-1,4,6,8(13),9,11,14,17,19,21,23,25,27,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene (PubChem CID 159089548) has the molecular formula C156H59N21O3S3 and a molecular weight of 2371.53 g/mol. Its IUPAC name is 3,9,15,21,27,33-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,8,15,20,27,32-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,9,11,14(25),16,18,21,23,28,30,34-tetradecaene;3,16,29-triazatridecacyclo[26.11.0.02,14.03,7.04,38.08,13.012,17.015,27.016,20.021,26.025,30.029,33.034,39]nonatriaconta-1,4,6,8(13),9,11,14,17,19,21,23,25,27,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene.

Molecular Properties

Compound Name3,9,15,21,27,33-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,8,15,20,27,32-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,9,11,14(25),16,18,21,23,28,30,34-tetradecaene;3,16,29-triazatridecacyclo[26.11.0.02,14.03,7.04,38.08,13.012,17.015,27.016,20.021,26.025,30.029,33.034,39]nonatriaconta-1,4,6,8(13),9,11,14,17,19,21,23,25,27,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene
PubChem CID159089548
Molecular FormulaC156H59N21O3S3
Molecular Weight2371.53 g/mol
Exact Mass2369.43
IUPAC Name3,9,15,21,27,33-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,8,15,20,27,32-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,9,11,14(25),16,18,21,23,28,30,34-tetradecaene;3,16,29-triazatridecacyclo[26.11.0.02,14.03,7.04,38.08,13.012,17.015,27.016,20.021,26.025,30.029,33.034,39]nonatriaconta-1,4,6,8(13),9,11,14,17,19,21,23,25,27,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene
SMILESC1=C2c3ccc4n5ccc6c5c5c(c7c8c9c%10c(ccn%10c%10ccc6n%10c95)c5ccc(n58)N(C1)C27)n34.c1[nH]c2c3c1c1ccc4c5[nH]cc6c5c5c(c3c3c7c8c(c[nH]c8c8ccc6n8c57)c5ccc2n53)n14.c1cc2c3c(c1)c1ccc4c5cccc6c5c5c(c3c3c7c8c(cccc8c8ccc6n8c75)c5ccc2n53)n14.c1oc2c3c1c1ccc4c5occ6c5c5c(c3c3c7c8c(coc8c8ccc6n8c57)c5ccc2n53)n14.c1sc2c3c1c1ccc4c5scc6c5c5c(c3c3c7c8c(csc8c8ccc6n8c57)c5ccc2n53)n14
InChIInChI=1S/C36H15N3.C30H14N6.C30H12N6.C30H9N3O3.C30H9N3S3/c1-4-16-22-10-12-24-18-6-2-8-20-26-14-15-27-21-9-3-7-19-25-13-11-23-17(5-1)28(16)31-34(37(22)24)32(29(18)20)36(39(26)27)33(30(19)21)35(31)38(23)25;1-4-19-31-11-8-14-17-3-6-21-33-12-9-15-18-2-5-20-32-10-7-13-16(1)34(19)28-22(25(13)32)29(35(18)20)24(27(15)33)30(36(17)21)23(28)26(14)31;1-4-16-25-20-11(8-32-25)14-3-6-18-27-21-12(9-33-27)15-2-5-17-26-19-10(7-31-26)13(1)34(16)28-22(19)29(35(15)17)24(21)30(23(20)28)36(14)18;2*1-4-16-28-20-11(8-35-28)14-3-6-18-30-21-12(9-36-30)15-2-5-17-29-19-10(7-34-29)13(1)31(16)25-22(19)26(32(15)17)24(21)27(23(20)25)33(14)18/h1-15H;1-11,27H,12H2;1-9,31-33H;2*1-9H
InChIKeyKBWOOWUVGYKTFC-UHFFFAOYSA-N
XLogP40.90
TPSA165.00 Ų
H-Bond Donors3
H-Bond Acceptors24
Rotatable Bonds
Heavy Atoms183
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002371.53
LogP ≤ 540.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 3,9,15,21,27,33-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,8,15,20,27,32-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,9,11,14(25),16,18,21,23,28,30,34-tetradecaene;3,16,29-triazatridecacyclo[26.11.0.02,14.03,7.04,38.08,13.012,17.015,27.016,20.021,26.025,30.029,33.034,39]nonatriaconta-1,4,6,8(13),9,11,14,17,19,21,23,25,27,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,9,15,21,27,33-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,8,15,20,27,32-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,9,11,14(25),16,18,21,23,28,30,34-tetradecaene;3,16,29-triazatridecacyclo[26.11.0.02,14.03,7.04,38.08,13.012,17.015,27.016,20.021,26.025,30.029,33.034,39]nonatriaconta-1,4,6,8(13),9,11,14,17,19,21,23,25,27,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene?
The IUPAC name of 3,9,15,21,27,33-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,8,15,20,27,32-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,9,11,14(25),16,18,21,23,28,30,34-tetradecaene;3,16,29-triazatridecacyclo[26.11.0.02,14.03,7.04,38.08,13.012,17.015,27.016,20.021,26.025,30.029,33.034,39]nonatriaconta-1,4,6,8(13),9,11,14,17,19,21,23,25,27,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene (CID 159089548) is 3,9,15,21,27,33-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,8,15,20,27,32-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,9,11,14(25),16,18,21,23,28,30,34-tetradecaene;3,16,29-triazatridecacyclo[26.11.0.02,14.03,7.04,38.08,13.012,17.015,27.016,20.021,26.025,30.029,33.034,39]nonatriaconta-1,4,6,8(13),9,11,14,17,19,21,23,25,27,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene.
What is the SMILES notation for 3,9,15,21,27,33-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,8,15,20,27,32-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,9,11,14(25),16,18,21,23,28,30,34-tetradecaene;3,16,29-triazatridecacyclo[26.11.0.02,14.03,7.04,38.08,13.012,17.015,27.016,20.021,26.025,30.029,33.034,39]nonatriaconta-1,4,6,8(13),9,11,14,17,19,21,23,25,27,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene?
The canonical SMILES for 3,9,15,21,27,33-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,8,15,20,27,32-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,9,11,14(25),16,18,21,23,28,30,34-tetradecaene;3,16,29-triazatridecacyclo[26.11.0.02,14.03,7.04,38.08,13.012,17.015,27.016,20.021,26.025,30.029,33.034,39]nonatriaconta-1,4,6,8(13),9,11,14,17,19,21,23,25,27,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene is C1=C2c3ccc4n5ccc6c5c5c(c7c8c9c%10c(ccn%10c%10ccc6n%10c95)c5ccc(n58)N(C1)C27)n34.c1[nH]c2c3c1c1ccc4c5[nH]cc6c5c5c(c3c3c7c8c(c[nH]c8c8ccc6n8c57)c5ccc2n53)n14.c1cc2c3c(c1)c1ccc4c5cccc6c5c5c(c3c3c7c8c(cccc8c8ccc6n8c75)c5ccc2n53)n14.c1oc2c3c1c1ccc4c5occ6c5c5c(c3c3c7c8c(coc8c8ccc6n8c57)c5ccc2n53)n14.c1sc2c3c1c1ccc4c5scc6c5c5c(c3c3c7c8c(csc8c8ccc6n8c57)c5ccc2n53)n14.
What is the InChIKey of 3,9,15,21,27,33-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,8,15,20,27,32-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,9,11,14(25),16,18,21,23,28,30,34-tetradecaene;3,16,29-triazatridecacyclo[26.11.0.02,14.03,7.04,38.08,13.012,17.015,27.016,20.021,26.025,30.029,33.034,39]nonatriaconta-1,4,6,8(13),9,11,14,17,19,21,23,25,27,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene?
The InChIKey is KBWOOWUVGYKTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H15N3.C30H14N6.C30H12N6.C30H9N3O3.C30H9N3S3/c1-4-16-22-10-12-24-18-6-2-8-20-26-14-15-27-21-9-3-7-19-25-13-11-23-17(5-1)28(16)31-34(37(22)24)32(29(18)20)36(39(26)27)33(30(19)21)35(31)38(23)25;1-4-19-31-11-8-14-17-3-6-21-33-12-9-15-18-2-5-20-32-10-7-13-16(1)34(19)28-22(25(13)32)29(35(18)20)24(27(15)33)30(36(17)21)23(28)26(14)31;1-4-16-25-20-11(8-32-25)14-3-6-18-27-21-12(9-33-27)15-2-5-17-26-19-10(7-31-26)13(1)34(16)28-22(19)29(35(15)17)24(21)30(23(20)28)36(14)18;2*1-4-16-28-20-11(8-35-28)14-3-6-18-30-21-12(9-36-30)15-2-5-17-29-19-10(7-34-29)13(1)31(16)25-22(19)26(32(15)17)24(21)27(23(20)25)33(14)18/h1-15H;1-11,27H,12H2;1-9,31-33H;2*1-9H.
What are the key properties of 3,9,15,21,27,33-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,8,15,20,27,32-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,9,11,14(25),16,18,21,23,28,30,34-tetradecaene;3,16,29-triazatridecacyclo[26.11.0.02,14.03,7.04,38.08,13.012,17.015,27.016,20.021,26.025,30.029,33.034,39]nonatriaconta-1,4,6,8(13),9,11,14,17,19,21,23,25,27,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene?
3,9,15,21,27,33-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,8,15,20,27,32-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,9,11,14(25),16,18,21,23,28,30,34-tetradecaene;3,16,29-triazatridecacyclo[26.11.0.02,14.03,7.04,38.08,13.012,17.015,27.016,20.021,26.025,30.029,33.034,39]nonatriaconta-1,4,6,8(13),9,11,14,17,19,21,23,25,27,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene has a molecular weight of 2371.53 g/mol, XLogP of 40.90, 0 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,15,21,27,33-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;3,8,15,20,27,32-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,9,11,14(25),16,18,21,23,28,30,34-tetradecaene;3,16,29-triazatridecacyclo[26.11.0.02,14.03,7.04,38.08,13.012,17.015,27.016,20.021,26.025,30.029,33.034,39]nonatriaconta-1,4,6,8(13),9,11,14,17,19,21,23,25,27,30,32,34,36,38-octadecaene;9,21,33-trioxa-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene;9,21,33-trithia-3,15,27-triazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1(26),2(13),4,6,8(12),10,14(25),16,18,20(24),22,28,30,32(36),34-pentadecaene is sourced from PubChem (CID 159089548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).