4,7-bis(8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;11-bromo-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene

C159H259B2BrN4O7S8 — CID 158672268

About 4,7-bis(8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;11-bromo-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene

4,7-bis(8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;11-bromo-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene (PubChem CID 158672268) has the molecular formula C159H259B2BrN4O7S8 and a molecular weight of 2696.91 g/mol. Its IUPAC name is 4,7-bis(8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;11-bromo-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene.

Molecular Properties

• Compound Name: 4,7-bis(8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;11-bromo-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
• PubChem CID: 158672268
• Molecular Formula: C159H259B2BrN4O7S8
• Molecular Weight: 2696.91 g/mol
• Exact Mass: 2693.72
• IUPAC Name: 4,7-bis(8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;11-bromo-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
• SMILES: CC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)c3nsnc23)OC1(C)C.CCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)Oc2ccsc2-c2sc(-c3ccc(-c4cc5c(s4)-c4sccc4OC5(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)c4nsnc34)cc21.CCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)Oc2ccsc2-c2sc(Br)cc21
• InChI: InChI=1S/C96H156N2O2S5.C45H77BrOS2.C18H26B2N2O4S/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73-95(74-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)83-79-87(103-91(83)93-85(99-95)71-77-101-93)81-69-70-82(90-89(81)97-105-98-90)88-80-84-92(104-88)94-86(72-78-102-94)100-96(84,75-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)76-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-45(40-39-42(46)49-43(40)44-41(47-45)35-38-48-44)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;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/h69-72,77-80H,5-68,73-76H2,1-4H3;35,38-39H,3-34,36-37H2,1-2H3;9-10H,1-8H3
• InChIKey: IEBZUBURZGCSIG-UHFFFAOYSA-N
• XLogP: 56.81
• TPSA: 116.17 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 106
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2696.91
LogP ≤ 5	56.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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(8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;11-bromo-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?

The IUPAC name of 4,7-bis(8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;11-bromo-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene (CID 158672268) is 4,7-bis(8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;11-bromo-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene.

What is the SMILES notation for 4,7-bis(8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;11-bromo-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?

The canonical SMILES for 4,7-bis(8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;11-bromo-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene is CC1(C)OB(c2ccc(B3OC(C)(C)C(C)(C)O3)c3nsnc23)OC1(C)C.CCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)Oc2ccsc2-c2sc(-c3ccc(-c4cc5c(s4)-c4sccc4OC5(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)c4nsnc34)cc21.CCCCCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCCCCC)Oc2ccsc2-c2sc(Br)cc21.

What is the InChIKey of 4,7-bis(8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;11-bromo-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?

The InChIKey is IEBZUBURZGCSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H156N2O2S5.C45H77BrOS2.C18H26B2N2O4S/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73-95(74-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)83-79-87(103-91(83)93-85(99-95)71-77-101-93)81-69-70-82(90-89(81)97-105-98-90)88-80-84-92(104-88)94-86(72-78-102-94)100-96(84,75-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)76-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-45(40-39-42(46)49-43(40)44-41(47-45)35-38-48-44)37-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;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/h69-72,77-80H,5-68,73-76H2,1-4H3;35,38-39H,3-34,36-37H2,1-2H3;9-10H,1-8H3.

What are the key properties of 4,7-bis(8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;11-bromo-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene?

4,7-bis(8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;11-bromo-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene has a molecular weight of 2696.91 g/mol, XLogP of 56.81, 106 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl)-2,1,3-benzothiadiazole;4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole;11-bromo-8,8-dioctadecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene is sourced from PubChem (CID 158672268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).