4,7-bis[8,8-bis(3,7-dimethyloctyl)-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-benzothiadiazole

C64H90F2N2O2S5 — CID 88855328

IUPAC4,7-bis[8,8-bis(3,7-dimethyloctyl)-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-benzothiadiazole
SMILESCC(C)CCCC(C)CCC1(CCC(C)CCCC(C)C)Oc2ccsc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sccc4OC5(CCC(C)CCCC(C)C)CCC(C)CCCC(C)C)c4nsnc34)cc21
InChIInChI=1S/C64H90F2N2O2S5/c1-39(2)17-13-21-43(9)25-31-63(32-26-44(10)22-14-18-40(3)4)47-37-51(73-59(47)61-49(69-63)29-35-71-61)53-55(65)56(66)54(58-57(53)67-75-68-58)52-38-48-60(74-52)62-50(30-36-72-62)70-64(48,33-27-45(11)23-15-19-41(5)6)34-28-46(12)24-16-20-42(7)8/h29-30,35-46H,13-28,31-34H2,1-12H3
InChIKeyCBNWBVBGLYKHQH-UHFFFAOYSA-N
MW1117.77 g/mol
LogP23.03
Rot. Bonds30

About 4,7-bis[8,8-bis(3,7-dimethyloctyl)-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-benzothiadiazole

4,7-bis[8,8-bis(3,7-dimethyloctyl)-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-benzothiadiazole (PubChem CID 88855328) has the molecular formula C64H90F2N2O2S5 and a molecular weight of 1117.77 g/mol. Its IUPAC name is 4,7-bis[8,8-bis(3,7-dimethyloctyl)-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-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[8,8-bis(3,7-dimethyloctyl)-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-benzothiadiazole
PubChem CID88855328
Molecular FormulaC64H90F2N2O2S5
Molecular Weight1117.77 g/mol
Exact Mass1116.56
IUPAC Name4,7-bis[8,8-bis(3,7-dimethyloctyl)-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-benzothiadiazole
SMILESCC(C)CCCC(C)CCC1(CCC(C)CCCC(C)C)Oc2ccsc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sccc4OC5(CCC(C)CCCC(C)C)CCC(C)CCCC(C)C)c4nsnc34)cc21
InChIInChI=1S/C64H90F2N2O2S5/c1-39(2)17-13-21-43(9)25-31-63(32-26-44(10)22-14-18-40(3)4)47-37-51(73-59(47)61-49(69-63)29-35-71-61)53-55(65)56(66)54(58-57(53)67-75-68-58)52-38-48-60(74-52)62-50(30-36-72-62)70-64(48,33-27-45(11)23-15-19-41(5)6)34-28-46(12)24-16-20-42(7)8/h29-30,35-46H,13-28,31-34H2,1-12H3
InChIKeyCBNWBVBGLYKHQH-UHFFFAOYSA-N
XLogP23.03
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.77
LogP ≤ 523.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4,7-bis[8,8-bis(3,7-dimethyloctyl)-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-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis[8,8-bis(3,7-dimethyloctyl)-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-benzothiadiazole?
The IUPAC name of 4,7-bis[8,8-bis(3,7-dimethyloctyl)-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-benzothiadiazole (CID 88855328) is 4,7-bis[8,8-bis(3,7-dimethyloctyl)-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-benzothiadiazole.
What is the SMILES notation for 4,7-bis[8,8-bis(3,7-dimethyloctyl)-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-benzothiadiazole?
The canonical SMILES for 4,7-bis[8,8-bis(3,7-dimethyloctyl)-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-benzothiadiazole is CC(C)CCCC(C)CCC1(CCC(C)CCCC(C)C)Oc2ccsc2-c2sc(-c3c(F)c(F)c(-c4cc5c(s4)-c4sccc4OC5(CCC(C)CCCC(C)C)CCC(C)CCCC(C)C)c4nsnc34)cc21.
What is the InChIKey of 4,7-bis[8,8-bis(3,7-dimethyloctyl)-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-benzothiadiazole?
The InChIKey is CBNWBVBGLYKHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H90F2N2O2S5/c1-39(2)17-13-21-43(9)25-31-63(32-26-44(10)22-14-18-40(3)4)47-37-51(73-59(47)61-49(69-63)29-35-71-61)53-55(65)56(66)54(58-57(53)67-75-68-58)52-38-48-60(74-52)62-50(30-36-72-62)70-64(48,33-27-45(11)23-15-19-41(5)6)34-28-46(12)24-16-20-42(7)8/h29-30,35-46H,13-28,31-34H2,1-12H3.
What are the key properties of 4,7-bis[8,8-bis(3,7-dimethyloctyl)-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-benzothiadiazole?
4,7-bis[8,8-bis(3,7-dimethyloctyl)-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-benzothiadiazole has a molecular weight of 1117.77 g/mol, XLogP of 23.03, 30 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[8,8-bis(3,7-dimethyloctyl)-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-benzothiadiazole is sourced from PubChem (CID 88855328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).