[7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methanone

C77H102F4N4O3S6 — CID 155647592

About [7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methanone

[7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methanone (PubChem CID 155647592) has the molecular formula C77H102F4N4O3S6 and a molecular weight of 1400.08 g/mol. Its IUPAC name is [7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methanone.

Molecular Properties

• Compound Name: [7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methanone
• PubChem CID: 155647592
• Molecular Formula: C77H102F4N4O3S6
• Molecular Weight: 1400.08 g/mol
• Exact Mass: 1398.62
• IUPAC Name: [7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methanone
• SMILES: CCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2cc(C(=O)c3c(F)c(F)c(-c4cc5c(s4)-c4sc(C)cc4OC5(CCC(C)CCCC(C)C)CCC(C)CCCC(C)C)c4nsnc34)sc2-c2sc(-c3c(F)c(F)c(C)c4nsnc34)cc21
• InChI: InChI=1S/C77H102F4N4O3S6/c1-11-13-15-17-19-21-23-25-27-29-39-76(40-30-28-26-24-22-20-18-16-14-12-2)53-44-57(60-64(79)63(78)52(10)67-68(60)83-93-82-67)91-73(53)75-56(88-76)46-59(92-75)71(86)62-66(81)65(80)61(69-70(62)85-94-84-69)58-45-54-72(90-58)74-55(43-51(9)89-74)87-77(54,41-37-49(7)35-31-33-47(3)4)42-38-50(8)36-32-34-48(5)6/h43-50H,11-42H2,1-10H3
• InChIKey: IDBIMPAJXOMFIU-UHFFFAOYSA-N
• XLogP: 27.30
• TPSA: 87.09 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 40
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1400.08
LogP ≤ 5	27.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methanone?

The IUPAC name of [7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methanone (CID 155647592) is [7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methanone.

What is the SMILES notation for [7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methanone?

The canonical SMILES for [7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methanone is CCCCCCCCCCCCC1(CCCCCCCCCCCC)Oc2cc(C(=O)c3c(F)c(F)c(-c4cc5c(s4)-c4sc(C)cc4OC5(CCC(C)CCCC(C)C)CCC(C)CCCC(C)C)c4nsnc34)sc2-c2sc(-c3c(F)c(F)c(C)c4nsnc34)cc21.

What is the InChIKey of [7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methanone?

The InChIKey is IDBIMPAJXOMFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H102F4N4O3S6/c1-11-13-15-17-19-21-23-25-27-29-39-76(40-30-28-26-24-22-20-18-16-14-12-2)53-44-57(60-64(79)63(78)52(10)67-68(60)83-93-82-67)91-73(53)75-56(88-76)46-59(92-75)71(86)62-66(81)65(80)61(69-70(62)85-94-84-69)58-45-54-72(90-58)74-55(43-51(9)89-74)87-77(54,41-37-49(7)35-31-33-47(3)4)42-38-50(8)36-32-34-48(5)6/h43-50H,11-42H2,1-10H3.

What are the key properties of [7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methanone?

[7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methanone has a molecular weight of 1400.08 g/mol, XLogP of 27.30, 40 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[8,8-bis(3,7-dimethyloctyl)-4-methyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-11-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8,8-didodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methanone is sourced from PubChem (CID 155647592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).