4,7-bis(10-bromo-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;4-[10-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;2-[4,8-didodecyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C194H282B2Br2N4O4S14 — CID 161367441

About 4,7-bis(10-bromo-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;4-[10-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;2-[4,8-didodecyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

4,7-bis(10-bromo-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;4-[10-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;2-[4,8-didodecyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 161367441) has the molecular formula C194H282B2Br2N4O4S14 and a molecular weight of 3364.78 g/mol. Its IUPAC name is 4,7-bis(10-bromo-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;4-[10-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;2-[4,8-didodecyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,7-bis(10-bromo-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;4-[10-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;2-[4,8-didodecyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• PubChem CID: 161367441
• Molecular Formula: C194H282B2Br2N4O4S14
• Molecular Weight: 3364.78 g/mol
• Exact Mass: 3359.66
• IUPAC Name: 4,7-bis(10-bromo-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;4-[10-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;2-[4,8-didodecyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(Br)sc2-c2sc(-c3ccc(-c4cc5c(s4)-c4sc(Br)cc4C5(CCCCCCCC)CCCCCCCC)c4nsnc34)cc21.CCCCCCCCCCCCc1c2cc(-c3cc4c(s3)-c3sc(-c5ccc(-c6cc7c(s6)-c6sc(C)cc6C7(CCCCCCCC)CCCCCCCC)c6nsnc56)cc3C4(CCCCCCCC)CCCCCCCC)sc2c(CCCCCCCCCCCC)c2cc(C)sc12.CCCCCCCCCCCCc1c2cc(B3OC(C)(C)C(C)(C)O3)sc2c(CCCCCCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)sc12
• InChI: InChI=1S/C92H132N2S7.C56H74Br2N2S5.C46H76B2O4S2/c1-9-15-21-27-33-35-37-39-41-47-53-69-73-61-67(7)95-85(73)70(54-48-42-40-38-36-34-28-22-16-10-2)74-63-81(99-86(69)74)82-66-78-90(100-82)89-77(92(78,59-51-45-31-25-19-13-5)60-52-46-32-26-20-14-6)65-80(98-89)72-56-55-71(83-84(72)94-101-93-83)79-64-76-88(97-79)87-75(62-68(8)96-87)91(76,57-49-43-29-23-17-11-3)58-50-44-30-24-18-12-4;1-5-9-13-17-21-25-31-55(32-26-22-18-14-10-6-2)41-35-45(61-51(41)53-43(55)37-47(57)63-53)39-29-30-40(50-49(39)59-65-60-50)46-36-42-52(62-46)54-44(38-48(58)64-54)56(42,33-27-23-19-15-11-7-3)34-28-24-20-16-12-8-4;1-11-13-15-17-19-21-23-25-27-29-31-35-37-33-39(47-49-43(3,4)44(5,6)50-47)54-42(37)36(32-30-28-26-24-22-20-18-16-14-12-2)38-34-40(53-41(35)38)48-51-45(7,8)46(9,10)52-48/h55-56,61-66H,9-54,57-60H2,1-8H3;29-30,35-38H,5-28,31-34H2,1-4H3;33-34H,11-32H2,1-10H3
• InChIKey: VPZRFCKUEUYEMS-UHFFFAOYSA-N
• XLogP: 70.42
• TPSA: 88.48 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 107
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3364.78
LogP ≤ 5	70.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(10-bromo-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;4-[10-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;2-[4,8-didodecyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The IUPAC name of 4,7-bis(10-bromo-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;4-[10-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;2-[4,8-didodecyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 161367441) is 4,7-bis(10-bromo-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;4-[10-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;2-[4,8-didodecyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

What is the SMILES notation for 4,7-bis(10-bromo-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;4-[10-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;2-[4,8-didodecyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The canonical SMILES for 4,7-bis(10-bromo-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;4-[10-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;2-[4,8-didodecyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCCCCCCCC1(CCCCCCCC)c2cc(Br)sc2-c2sc(-c3ccc(-c4cc5c(s4)-c4sc(Br)cc4C5(CCCCCCCC)CCCCCCCC)c4nsnc34)cc21.CCCCCCCCCCCCc1c2cc(-c3cc4c(s3)-c3sc(-c5ccc(-c6cc7c(s6)-c6sc(C)cc6C7(CCCCCCCC)CCCCCCCC)c6nsnc56)cc3C4(CCCCCCCC)CCCCCCCC)sc2c(CCCCCCCCCCCC)c2cc(C)sc12.CCCCCCCCCCCCc1c2cc(B3OC(C)(C)C(C)(C)O3)sc2c(CCCCCCCCCCCC)c2cc(B3OC(C)(C)C(C)(C)O3)sc12.

What is the InChIKey of 4,7-bis(10-bromo-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;4-[10-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;2-[4,8-didodecyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

The InChIKey is VPZRFCKUEUYEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H132N2S7.C56H74Br2N2S5.C46H76B2O4S2/c1-9-15-21-27-33-35-37-39-41-47-53-69-73-61-67(7)95-85(73)70(54-48-42-40-38-36-34-28-22-16-10-2)74-63-81(99-86(69)74)82-66-78-90(100-82)89-77(92(78,59-51-45-31-25-19-13-5)60-52-46-32-26-20-14-6)65-80(98-89)72-56-55-71(83-84(72)94-101-93-83)79-64-76-88(97-79)87-75(62-68(8)96-87)91(76,57-49-43-29-23-17-11-3)58-50-44-30-24-18-12-4;1-5-9-13-17-21-25-31-55(32-26-22-18-14-10-6-2)41-35-45(61-51(41)53-43(55)37-47(57)63-53)39-29-30-40(50-49(39)59-65-60-50)46-36-42-52(62-46)54-44(38-48(58)64-54)56(42,33-27-23-19-15-11-7-3)34-28-24-20-16-12-8-4;1-11-13-15-17-19-21-23-25-27-29-31-35-37-33-39(47-49-43(3,4)44(5,6)50-47)54-42(37)36(32-30-28-26-24-22-20-18-16-14-12-2)38-34-40(53-41(35)38)48-51-45(7,8)46(9,10)52-48/h55-56,61-66H,9-54,57-60H2,1-8H3;29-30,35-38H,5-28,31-34H2,1-4H3;33-34H,11-32H2,1-10H3.

What are the key properties of 4,7-bis(10-bromo-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;4-[10-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;2-[4,8-didodecyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?

4,7-bis(10-bromo-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;4-[10-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;2-[4,8-didodecyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 3364.78 g/mol, XLogP of 70.42, 107 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(10-bromo-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;4-[10-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;2-[4,8-didodecyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 161367441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).