4-[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]-7-[[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8-dodeca-1,2,3,4,5,6,7,8,9,10,11-undecaenyl-8-dodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methyl]-5,6-difluoro-2,1,3-benzothiadiazole;molecular hydrogen

C77H106F4N4O2S6 — CID 158090005

About 4-[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]-7-[[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8-dodeca-1,2,3,4,5,6,7,8,9,10,11-undecaenyl-8-dodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methyl]-5,6-difluoro-2,1,3-benzothiadiazole;molecular hydrogen

4-[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]-7-[[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8-dodeca-1,2,3,4,5,6,7,8,9,10,11-undecaenyl-8-dodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methyl]-5,6-difluoro-2,1,3-benzothiadiazole;molecular hydrogen (PubChem CID 158090005) has the molecular formula C77H106F4N4O2S6 and a molecular weight of 1388.11 g/mol. Its IUPAC name is 4-[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]-7-[[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8-dodeca-1,2,3,4,5,6,7,8,9,10,11-undecaenyl-8-dodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methyl]-5,6-difluoro-2,1,3-benzothiadiazole;molecular hydrogen.

Molecular Properties

• Compound Name: 4-[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]-7-[[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8-dodeca-1,2,3,4,5,6,7,8,9,10,11-undecaenyl-8-dodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methyl]-5,6-difluoro-2,1,3-benzothiadiazole;molecular hydrogen
• PubChem CID: 158090005
• Molecular Formula: C77H106F4N4O2S6
• Molecular Weight: 1388.11 g/mol
• Exact Mass: 1386.66
• IUPAC Name: 4-[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]-7-[[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8-dodeca-1,2,3,4,5,6,7,8,9,10,11-undecaenyl-8-dodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methyl]-5,6-difluoro-2,1,3-benzothiadiazole;molecular hydrogen
• SMILES: C=C=C=C=C=C=C=C=C=C=C=CC1(CCCCCCCCCCCC)Oc2cc(Cc3c(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.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C77H82F4N4O2S6.12H2/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)56-46-60(62-66(80)64(78)53(10)68-70(62)84-92-82-68)91-73(56)75-59(87-76)45-54(89-75)44-55-65(79)67(81)63(71-69(55)83-93-85-71)61-47-57-72(90-61)74-58(43-52(9)88-74)86-77(57,41-37-50(7)35-31-33-48(3)4)42-38-51(8)36-32-34-49(5)6;;;;;;;;;;;;/h39,43,45-51H,1,12,14,16,18,20,22,24,26,28,30-38,40-42,44H2,2-10H3;12*1H
• InChIKey: FNZGRIWKOJWXDU-UHFFFAOYSA-N
• XLogP: 28.03
• TPSA: 70.02 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1388.11
LogP ≤ 5	28.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[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]-7-[[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8-dodeca-1,2,3,4,5,6,7,8,9,10,11-undecaenyl-8-dodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methyl]-5,6-difluoro-2,1,3-benzothiadiazole;molecular hydrogen?

The IUPAC name of 4-[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]-7-[[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8-dodeca-1,2,3,4,5,6,7,8,9,10,11-undecaenyl-8-dodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methyl]-5,6-difluoro-2,1,3-benzothiadiazole;molecular hydrogen (CID 158090005) is 4-[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]-7-[[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8-dodeca-1,2,3,4,5,6,7,8,9,10,11-undecaenyl-8-dodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methyl]-5,6-difluoro-2,1,3-benzothiadiazole;molecular hydrogen.

What is the SMILES notation for 4-[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]-7-[[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8-dodeca-1,2,3,4,5,6,7,8,9,10,11-undecaenyl-8-dodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methyl]-5,6-difluoro-2,1,3-benzothiadiazole;molecular hydrogen?

The canonical SMILES for 4-[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]-7-[[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8-dodeca-1,2,3,4,5,6,7,8,9,10,11-undecaenyl-8-dodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methyl]-5,6-difluoro-2,1,3-benzothiadiazole;molecular hydrogen is C=C=C=C=C=C=C=C=C=C=C=CC1(CCCCCCCCCCCC)Oc2cc(Cc3c(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.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of 4-[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]-7-[[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8-dodeca-1,2,3,4,5,6,7,8,9,10,11-undecaenyl-8-dodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methyl]-5,6-difluoro-2,1,3-benzothiadiazole;molecular hydrogen?

The InChIKey is FNZGRIWKOJWXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H82F4N4O2S6.12H2/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)56-46-60(62-66(80)64(78)53(10)68-70(62)84-92-82-68)91-73(56)75-59(87-76)45-54(89-75)44-55-65(79)67(81)63(71-69(55)83-93-85-71)61-47-57-72(90-61)74-58(43-52(9)88-74)86-77(57,41-37-50(7)35-31-33-48(3)4)42-38-51(8)36-32-34-49(5)6;;;;;;;;;;;;/h39,43,45-51H,1,12,14,16,18,20,22,24,26,28,30-38,40-42,44H2,2-10H3;12*1H.

What are the key properties of 4-[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]-7-[[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8-dodeca-1,2,3,4,5,6,7,8,9,10,11-undecaenyl-8-dodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methyl]-5,6-difluoro-2,1,3-benzothiadiazole;molecular hydrogen?

4-[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]-7-[[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8-dodeca-1,2,3,4,5,6,7,8,9,10,11-undecaenyl-8-dodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methyl]-5,6-difluoro-2,1,3-benzothiadiazole;molecular hydrogen has a molecular weight of 1388.11 g/mol, XLogP of 28.03, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]-7-[[11-(5,6-difluoro-7-methyl-2,1,3-benzothiadiazol-4-yl)-8-dodeca-1,2,3,4,5,6,7,8,9,10,11-undecaenyl-8-dodecyl-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraen-4-yl]methyl]-5,6-difluoro-2,1,3-benzothiadiazole;molecular hydrogen is sourced from PubChem (CID 158090005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).