4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetramethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;7-methyl-4-(3,3,14,14,17-pentamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaen-6-yl)-2,1,3-benzothiadiazole

C74H70B2Br2N4O4S6 — CID 157297898

About 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetramethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;7-methyl-4-(3,3,14,14,17-pentamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaen-6-yl)-2,1,3-benzothiadiazole

4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetramethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;7-methyl-4-(3,3,14,14,17-pentamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaen-6-yl)-2,1,3-benzothiadiazole (PubChem CID 157297898) has the molecular formula C74H70B2Br2N4O4S6 and a molecular weight of 1453.23 g/mol. Its IUPAC name is 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetramethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;7-methyl-4-(3,3,14,14,17-pentamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaen-6-yl)-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetramethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;7-methyl-4-(3,3,14,14,17-pentamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaen-6-yl)-2,1,3-benzothiadiazole
• PubChem CID: 157297898
• Molecular Formula: C74H70B2Br2N4O4S6
• Molecular Weight: 1453.23 g/mol
• Exact Mass: 1450.23
• IUPAC Name: 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetramethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;7-methyl-4-(3,3,14,14,17-pentamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaen-6-yl)-2,1,3-benzothiadiazole
• SMILES: CC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)c3nsnc23)OC1(C)C.CC1(C)c2cc(Br)sc2-c2ccc3c4c(ccc3c21)-c1sc(Br)cc1C4(C)C.Cc1cc2c(s1)-c1ccc3c4c(ccc3c1C2(C)C)-c1sc(-c2ccc(C)c3nsnc23)cc1C4(C)C
• InChI: InChI=1S/C32H26N2S3.C24H18Br2S2.C18H26B2N2O4S/c1-15-7-8-19(28-27(15)33-37-34-28)24-14-23-30(36-24)21-12-10-17-18(26(21)32(23,5)6)9-11-20-25(17)31(3,4)22-13-16(2)35-29(20)22;1-23(2)15-9-17(25)27-21(15)13-7-6-12-11(19(13)23)5-8-14-20(12)24(3,4)16-10-18(26)28-22(14)16;1-15(2)16(3,4)24-19(23-15)11-9-10-12(14-13(11)21-27-22-14)20-25-17(5,6)18(7,8)26-20/h7-14H,1-6H3;5-10H,1-4H3;9-10H,1-8H3
• InChIKey: BBNZSYZRLPLBMP-UHFFFAOYSA-N
• XLogP: 21.25
• TPSA: 88.48 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1453.23
LogP ≤ 5	21.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetramethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;7-methyl-4-(3,3,14,14,17-pentamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaen-6-yl)-2,1,3-benzothiadiazole?

The IUPAC name of 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetramethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;7-methyl-4-(3,3,14,14,17-pentamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaen-6-yl)-2,1,3-benzothiadiazole (CID 157297898) is 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetramethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;7-methyl-4-(3,3,14,14,17-pentamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaen-6-yl)-2,1,3-benzothiadiazole.

What is the SMILES notation for 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetramethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;7-methyl-4-(3,3,14,14,17-pentamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaen-6-yl)-2,1,3-benzothiadiazole?

The canonical SMILES for 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetramethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;7-methyl-4-(3,3,14,14,17-pentamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaen-6-yl)-2,1,3-benzothiadiazole is CC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)c3nsnc23)OC1(C)C.CC1(C)c2cc(Br)sc2-c2ccc3c4c(ccc3c21)-c1sc(Br)cc1C4(C)C.Cc1cc2c(s1)-c1ccc3c4c(ccc3c1C2(C)C)-c1sc(-c2ccc(C)c3nsnc23)cc1C4(C)C.

What is the InChIKey of 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetramethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;7-methyl-4-(3,3,14,14,17-pentamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaen-6-yl)-2,1,3-benzothiadiazole?

The InChIKey is BBNZSYZRLPLBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2S3.C24H18Br2S2.C18H26B2N2O4S/c1-15-7-8-19(28-27(15)33-37-34-28)24-14-23-30(36-24)21-12-10-17-18(26(21)32(23,5)6)9-11-20-25(17)31(3,4)22-13-16(2)35-29(20)22;1-23(2)15-9-17(25)27-21(15)13-7-6-12-11(19(13)23)5-8-14-20(12)24(3,4)16-10-18(26)28-22(14)16;1-15(2)16(3,4)24-19(23-15)11-9-10-12(14-13(11)21-27-22-14)20-25-17(5,6)18(7,8)26-20/h7-14H,1-6H3;5-10H,1-4H3;9-10H,1-8H3.

What are the key properties of 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetramethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;7-methyl-4-(3,3,14,14,17-pentamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaen-6-yl)-2,1,3-benzothiadiazole?

4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetramethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;7-methyl-4-(3,3,14,14,17-pentamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaen-6-yl)-2,1,3-benzothiadiazole has a molecular weight of 1453.23 g/mol, XLogP of 21.25, 3 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;6,17-dibromo-3,3,14,14-tetramethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaene;7-methyl-4-(3,3,14,14,17-pentamethyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaen-6-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 157297898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).