5,11-bis(1,3-benzothiazol-2-yl)-17-bromo-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,11-bis(1,3-benzoxazol-2-yl)-17-bromo-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-bromo-11,17-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C96H42Br3N9O5S10 — CID 163995789

About 5,11-bis(1,3-benzothiazol-2-yl)-17-bromo-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,11-bis(1,3-benzoxazol-2-yl)-17-bromo-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-bromo-11,17-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

5,11-bis(1,3-benzothiazol-2-yl)-17-bromo-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,11-bis(1,3-benzoxazol-2-yl)-17-bromo-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-bromo-11,17-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 163995789) has the molecular formula C96H42Br3N9O5S10 and a molecular weight of 1969.88 g/mol. Its IUPAC name is 5,11-bis(1,3-benzothiazol-2-yl)-17-bromo-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,11-bis(1,3-benzoxazol-2-yl)-17-bromo-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-bromo-11,17-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5,11-bis(1,3-benzothiazol-2-yl)-17-bromo-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,11-bis(1,3-benzoxazol-2-yl)-17-bromo-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-bromo-11,17-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 163995789
• Molecular Formula: C96H42Br3N9O5S10
• Molecular Weight: 1969.88 g/mol
• Exact Mass: 1964.86
• IUPAC Name: 5,11-bis(1,3-benzothiazol-2-yl)-17-bromo-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,11-bis(1,3-benzoxazol-2-yl)-17-bromo-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-bromo-11,17-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: Brc1cc2c3c(c1)Sc1c(-c4nc5ccccc5o4)ccc4c1N3c1c(cc(-c3nc5ccccc5o3)cc1O4)O2.Brc1cc2c3c(c1)Sc1cc(-c4nc5ccccc5s4)cc4c1N3c1c(cc(-c3nc5ccccc5s3)cc1S4)S2.[2H]c1c([2H])c([2H])c2sc(-c3cc4c5c(c3)Sc3cc(-c6nc7c([2H])c([2H])c([2H])c([2H])c7s6)cc6c3N5c3c(cc(Br)cc3S6)O4)nc2c1[2H]
• InChI: InChI=1S/C32H14BrN3O4S.C32H14BrN3OS4.C32H14BrN3S5/c33-16-13-25-28-26(14-16)41-30-17(32-35-19-6-2-4-8-21(19)40-32)9-10-22-29(30)36(28)27-23(37-22)11-15(12-24(27)38-25)31-34-18-5-1-3-7-20(18)39-31;33-17-13-21-29-27(14-17)39-26-12-16(32-35-19-6-2-4-8-23(19)41-32)11-25-30(26)36(29)28-20(37-21)9-15(10-24(28)38-25)31-34-18-5-1-3-7-22(18)40-31;33-17-13-26-30-27(14-17)39-25-12-16(32-35-19-6-2-4-8-21(19)41-32)10-23-29(25)36(30)28-22(37-23)9-15(11-24(28)38-26)31-34-18-5-1-3-7-20(18)40-31/h3*1-14H/i;1D,2D,3D,4D,5D,6D,7D,8D
• InChIKey: UEOTYCZNYDMGSM-XPQGMHBPSA-N
• XLogP: 33.58
• TPSA: 141.03 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 6
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1969.88
LogP ≤ 5	33.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 5,11-bis(1,3-benzothiazol-2-yl)-17-bromo-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,11-bis(1,3-benzoxazol-2-yl)-17-bromo-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-bromo-11,17-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 5,11-bis(1,3-benzothiazol-2-yl)-17-bromo-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,11-bis(1,3-benzoxazol-2-yl)-17-bromo-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-bromo-11,17-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 163995789) is 5,11-bis(1,3-benzothiazol-2-yl)-17-bromo-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,11-bis(1,3-benzoxazol-2-yl)-17-bromo-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-bromo-11,17-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 5,11-bis(1,3-benzothiazol-2-yl)-17-bromo-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,11-bis(1,3-benzoxazol-2-yl)-17-bromo-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-bromo-11,17-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 5,11-bis(1,3-benzothiazol-2-yl)-17-bromo-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,11-bis(1,3-benzoxazol-2-yl)-17-bromo-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-bromo-11,17-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is Brc1cc2c3c(c1)Sc1c(-c4nc5ccccc5o4)ccc4c1N3c1c(cc(-c3nc5ccccc5o3)cc1O4)O2.Brc1cc2c3c(c1)Sc1cc(-c4nc5ccccc5s4)cc4c1N3c1c(cc(-c3nc5ccccc5s3)cc1S4)S2.[2H]c1c([2H])c([2H])c2sc(-c3cc4c5c(c3)Sc3cc(-c6nc7c([2H])c([2H])c([2H])c([2H])c7s6)cc6c3N5c3c(cc(Br)cc3S6)O4)nc2c1[2H].

What is the InChIKey of 5,11-bis(1,3-benzothiazol-2-yl)-17-bromo-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,11-bis(1,3-benzoxazol-2-yl)-17-bromo-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-bromo-11,17-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is UEOTYCZNYDMGSM-XPQGMHBPSA-N. The full InChI is InChI=1S/C32H14BrN3O4S.C32H14BrN3OS4.C32H14BrN3S5/c33-16-13-25-28-26(14-16)41-30-17(32-35-19-6-2-4-8-21(19)40-32)9-10-22-29(30)36(28)27-23(37-22)11-15(12-24(27)38-25)31-34-18-5-1-3-7-20(18)39-31;33-17-13-21-29-27(14-17)39-26-12-16(32-35-19-6-2-4-8-23(19)41-32)11-25-30(26)36(29)28-20(37-21)9-15(10-24(28)38-25)31-34-18-5-1-3-7-22(18)40-31;33-17-13-26-30-27(14-17)39-25-12-16(32-35-19-6-2-4-8-21(19)41-32)10-23-29(25)36(30)28-22(37-23)9-15(11-24(28)38-26)31-34-18-5-1-3-7-20(18)40-31/h3*1-14H/i;1D,2D,3D,4D,5D,6D,7D,8D;.

What are the key properties of 5,11-bis(1,3-benzothiazol-2-yl)-17-bromo-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,11-bis(1,3-benzoxazol-2-yl)-17-bromo-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-bromo-11,17-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

5,11-bis(1,3-benzothiazol-2-yl)-17-bromo-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,11-bis(1,3-benzoxazol-2-yl)-17-bromo-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-bromo-11,17-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1969.88 g/mol, XLogP of 33.58, 6 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11-bis(1,3-benzothiazol-2-yl)-17-bromo-8,14,22-trithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;4,11-bis(1,3-benzoxazol-2-yl)-17-bromo-8,14-dioxa-22-thia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;5-bromo-11,17-bis(4,5,6,7-tetradeuterio-1,3-benzothiazol-2-yl)-8-oxa-14,22-dithia-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 163995789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).