5,13-bis(1,3-benzothiazol-2-yl)-2,16,19,33-tetrathia-9-azanonacyclo[15.14.1.17,11.03,8.09,32.010,15.018,30.020,29.022,27]tritriaconta-1(32),3,5,7,10,12,14,17,20,22,24,26,28,30-tetradecaene;17,24-bis(1,3-benzoxazol-2-yl)-9-pyridin-4-yl-5,21,29-trioxa-15-thia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6(11),7,9,12,16,18,20(28),22(27),23,25-dodecaene;18,24-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-29-oxa-5,15,21-trithia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene

C123H56N10O6S12 — CID 163541799

About 5,13-bis(1,3-benzothiazol-2-yl)-2,16,19,33-tetrathia-9-azanonacyclo[15.14.1.17,11.03,8.09,32.010,15.018,30.020,29.022,27]tritriaconta-1(32),3,5,7,10,12,14,17,20,22,24,26,28,30-tetradecaene;17,24-bis(1,3-benzoxazol-2-yl)-9-pyridin-4-yl-5,21,29-trioxa-15-thia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6(11),7,9,12,16,18,20(28),22(27),23,25-dodecaene;18,24-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-29-oxa-5,15,21-trithia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene

5,13-bis(1,3-benzothiazol-2-yl)-2,16,19,33-tetrathia-9-azanonacyclo[15.14.1.17,11.03,8.09,32.010,15.018,30.020,29.022,27]tritriaconta-1(32),3,5,7,10,12,14,17,20,22,24,26,28,30-tetradecaene;17,24-bis(1,3-benzoxazol-2-yl)-9-pyridin-4-yl-5,21,29-trioxa-15-thia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6(11),7,9,12,16,18,20(28),22(27),23,25-dodecaene;18,24-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-29-oxa-5,15,21-trithia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene (PubChem CID 163541799) has the molecular formula C123H56N10O6S12 and a molecular weight of 2162.72 g/mol. Its IUPAC name is 5,13-bis(1,3-benzothiazol-2-yl)-2,16,19,33-tetrathia-9-azanonacyclo[15.14.1.17,11.03,8.09,32.010,15.018,30.020,29.022,27]tritriaconta-1(32),3,5,7,10,12,14,17,20,22,24,26,28,30-tetradecaene;17,24-bis(1,3-benzoxazol-2-yl)-9-pyridin-4-yl-5,21,29-trioxa-15-thia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6(11),7,9,12,16,18,20(28),22(27),23,25-dodecaene;18,24-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-29-oxa-5,15,21-trithia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene.

Molecular Properties

• Compound Name: 5,13-bis(1,3-benzothiazol-2-yl)-2,16,19,33-tetrathia-9-azanonacyclo[15.14.1.17,11.03,8.09,32.010,15.018,30.020,29.022,27]tritriaconta-1(32),3,5,7,10,12,14,17,20,22,24,26,28,30-tetradecaene;17,24-bis(1,3-benzoxazol-2-yl)-9-pyridin-4-yl-5,21,29-trioxa-15-thia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6(11),7,9,12,16,18,20(28),22(27),23,25-dodecaene;18,24-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-29-oxa-5,15,21-trithia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene
• PubChem CID: 163541799
• Molecular Formula: C123H56N10O6S12
• Molecular Weight: 2162.72 g/mol
• Exact Mass: 2160.15
• IUPAC Name: 5,13-bis(1,3-benzothiazol-2-yl)-2,16,19,33-tetrathia-9-azanonacyclo[15.14.1.17,11.03,8.09,32.010,15.018,30.020,29.022,27]tritriaconta-1(32),3,5,7,10,12,14,17,20,22,24,26,28,30-tetradecaene;17,24-bis(1,3-benzoxazol-2-yl)-9-pyridin-4-yl-5,21,29-trioxa-15-thia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6(11),7,9,12,16,18,20(28),22(27),23,25-dodecaene;18,24-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-29-oxa-5,15,21-trithia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene
• SMILES: [2H]c1c([2H])c([2H])c2sc(-c3cc4c5c(c3)Sc3cc(-c6nc7c([2H])c([2H])c([2H])c([2H])c7s6)cc6c3N5c3c(cc5c(sc7ccccc75)c3O4)S6)nc2c1[2H].c1ccc2cc3c(cc2c1)sc1c2c4c(cc13)Sc1cc(-c3nc5ccccc5s3)cc3c1N4c1c(cc(-c4nc5ccccc5s4)cc1S2)S3.c1ccc2oc(-c3cc4c5c(c3)Oc3c6c(cc7c3oc3ccc(-c8ccncc8)cc37)Sc3c(-c7nc8ccccc8o7)ccc(c3N56)O4)nc2c1
• InChI: InChI=1S/C43H20N4O5S.C42H19N3S6.C38H17N3OS5/c1-3-7-30-27(5-1)45-42(51-30)23-18-33-36-34(19-23)50-40-38-35(20-26-25-17-22(21-13-15-44-16-14-21)9-11-29(25)49-39(26)40)53-41-24(10-12-32(48-33)37(41)47(36)38)43-46-28-6-2-4-8-31(28)52-43;1-2-8-21-14-30-24(13-20(21)7-1)25-19-35-38-40(39(25)48-30)49-34-18-23(42-44-27-10-4-6-12-29(27)51-42)17-33-37(34)45(38)36-31(46-33)15-22(16-32(36)47-35)41-43-26-9-3-5-11-28(26)50-41;1-4-10-25-20(7-1)21-17-31-34-35(36(21)45-25)42-24-13-18(37-39-22-8-2-5-11-26(22)46-37)14-28-32(24)41(34)33-29(43-28)15-19(16-30(33)44-31)38-40-23-9-3-6-12-27(23)47-38/h1-20H;1-19H;1-17H/i;;2D,3D,5D,6D,8D,9D,11D,12D
• InChIKey: FBSQCFZDKUHHFA-ZFKXPPTLSA-N
• XLogP: 40.15
• TPSA: 167.06 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 7
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2162.72
LogP ≤ 5	40.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 5,13-bis(1,3-benzothiazol-2-yl)-2,16,19,33-tetrathia-9-azanonacyclo[15.14.1.17,11.03,8.09,32.010,15.018,30.020,29.022,27]tritriaconta-1(32),3,5,7,10,12,14,17,20,22,24,26,28,30-tetradecaene;17,24-bis(1,3-benzoxazol-2-yl)-9-pyridin-4-yl-5,21,29-trioxa-15-thia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6(11),7,9,12,16,18,20(28),22(27),23,25-dodecaene;18,24-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-29-oxa-5,15,21-trithia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene?

The IUPAC name of 5,13-bis(1,3-benzothiazol-2-yl)-2,16,19,33-tetrathia-9-azanonacyclo[15.14.1.17,11.03,8.09,32.010,15.018,30.020,29.022,27]tritriaconta-1(32),3,5,7,10,12,14,17,20,22,24,26,28,30-tetradecaene;17,24-bis(1,3-benzoxazol-2-yl)-9-pyridin-4-yl-5,21,29-trioxa-15-thia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6(11),7,9,12,16,18,20(28),22(27),23,25-dodecaene;18,24-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-29-oxa-5,15,21-trithia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene (CID 163541799) is 5,13-bis(1,3-benzothiazol-2-yl)-2,16,19,33-tetrathia-9-azanonacyclo[15.14.1.17,11.03,8.09,32.010,15.018,30.020,29.022,27]tritriaconta-1(32),3,5,7,10,12,14,17,20,22,24,26,28,30-tetradecaene;17,24-bis(1,3-benzoxazol-2-yl)-9-pyridin-4-yl-5,21,29-trioxa-15-thia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6(11),7,9,12,16,18,20(28),22(27),23,25-dodecaene;18,24-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-29-oxa-5,15,21-trithia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene.

What is the SMILES notation for 5,13-bis(1,3-benzothiazol-2-yl)-2,16,19,33-tetrathia-9-azanonacyclo[15.14.1.17,11.03,8.09,32.010,15.018,30.020,29.022,27]tritriaconta-1(32),3,5,7,10,12,14,17,20,22,24,26,28,30-tetradecaene;17,24-bis(1,3-benzoxazol-2-yl)-9-pyridin-4-yl-5,21,29-trioxa-15-thia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6(11),7,9,12,16,18,20(28),22(27),23,25-dodecaene;18,24-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-29-oxa-5,15,21-trithia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene?

The canonical SMILES for 5,13-bis(1,3-benzothiazol-2-yl)-2,16,19,33-tetrathia-9-azanonacyclo[15.14.1.17,11.03,8.09,32.010,15.018,30.020,29.022,27]tritriaconta-1(32),3,5,7,10,12,14,17,20,22,24,26,28,30-tetradecaene;17,24-bis(1,3-benzoxazol-2-yl)-9-pyridin-4-yl-5,21,29-trioxa-15-thia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6(11),7,9,12,16,18,20(28),22(27),23,25-dodecaene;18,24-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-29-oxa-5,15,21-trithia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene is [2H]c1c([2H])c([2H])c2sc(-c3cc4c5c(c3)Sc3cc(-c6nc7c([2H])c([2H])c([2H])c([2H])c7s6)cc6c3N5c3c(cc5c(sc7ccccc75)c3O4)S6)nc2c1[2H].c1ccc2cc3c(cc2c1)sc1c2c4c(cc13)Sc1cc(-c3nc5ccccc5s3)cc3c1N4c1c(cc(-c4nc5ccccc5s4)cc1S2)S3.c1ccc2oc(-c3cc4c5c(c3)Oc3c6c(cc7c3oc3ccc(-c8ccncc8)cc37)Sc3c(-c7nc8ccccc8o7)ccc(c3N56)O4)nc2c1.

What is the InChIKey of 5,13-bis(1,3-benzothiazol-2-yl)-2,16,19,33-tetrathia-9-azanonacyclo[15.14.1.17,11.03,8.09,32.010,15.018,30.020,29.022,27]tritriaconta-1(32),3,5,7,10,12,14,17,20,22,24,26,28,30-tetradecaene;17,24-bis(1,3-benzoxazol-2-yl)-9-pyridin-4-yl-5,21,29-trioxa-15-thia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6(11),7,9,12,16,18,20(28),22(27),23,25-dodecaene;18,24-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-29-oxa-5,15,21-trithia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene?

The InChIKey is FBSQCFZDKUHHFA-ZFKXPPTLSA-N. The full InChI is InChI=1S/C43H20N4O5S.C42H19N3S6.C38H17N3OS5/c1-3-7-30-27(5-1)45-42(51-30)23-18-33-36-34(19-23)50-40-38-35(20-26-25-17-22(21-13-15-44-16-14-21)9-11-29(25)49-39(26)40)53-41-24(10-12-32(48-33)37(41)47(36)38)43-46-28-6-2-4-8-31(28)52-43;1-2-8-21-14-30-24(13-20(21)7-1)25-19-35-38-40(39(25)48-30)49-34-18-23(42-44-27-10-4-6-12-29(27)51-42)17-33-37(34)45(38)36-31(46-33)15-22(16-32(36)47-35)41-43-26-9-3-5-11-28(26)50-41;1-4-10-25-20(7-1)21-17-31-34-35(36(21)45-25)42-24-13-18(37-39-22-8-2-5-11-26(22)46-37)14-28-32(24)41(34)33-29(43-28)15-19(16-30(33)44-31)38-40-23-9-3-6-12-27(23)47-38/h1-20H;1-19H;1-17H/i;;2D,3D,5D,6D,8D,9D,11D,12D.

What are the key properties of 5,13-bis(1,3-benzothiazol-2-yl)-2,16,19,33-tetrathia-9-azanonacyclo[15.14.1.17,11.03,8.09,32.010,15.018,30.020,29.022,27]tritriaconta-1(32),3,5,7,10,12,14,17,20,22,24,26,28,30-tetradecaene;17,24-bis(1,3-benzoxazol-2-yl)-9-pyridin-4-yl-5,21,29-trioxa-15-thia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6(11),7,9,12,16,18,20(28),22(27),23,25-dodecaene;18,24-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-29-oxa-5,15,21-trithia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene?

5,13-bis(1,3-benzothiazol-2-yl)-2,16,19,33-tetrathia-9-azanonacyclo[15.14.1.17,11.03,8.09,32.010,15.018,30.020,29.022,27]tritriaconta-1(32),3,5,7,10,12,14,17,20,22,24,26,28,30-tetradecaene;17,24-bis(1,3-benzoxazol-2-yl)-9-pyridin-4-yl-5,21,29-trioxa-15-thia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6(11),7,9,12,16,18,20(28),22(27),23,25-dodecaene;18,24-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-29-oxa-5,15,21-trithia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene has a molecular weight of 2162.72 g/mol, XLogP of 40.15, 7 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5,13-bis(1,3-benzothiazol-2-yl)-2,16,19,33-tetrathia-9-azanonacyclo[15.14.1.17,11.03,8.09,32.010,15.018,30.020,29.022,27]tritriaconta-1(32),3,5,7,10,12,14,17,20,22,24,26,28,30-tetradecaene;17,24-bis(1,3-benzoxazol-2-yl)-9-pyridin-4-yl-5,21,29-trioxa-15-thia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6(11),7,9,12,16,18,20(28),22(27),23,25-dodecaene;18,24-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-29-oxa-5,15,21-trithia-1-azaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16,18,20(28),22,24,26-dodecaene is sourced from PubChem (CID 163541799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).