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]-4-[4-(2,5-difluoro-4-methylphenyl)-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]-2,1,3-benzothiadiazole

C72H98F2N2O2S5 — CID 88863052

IUPAC7-[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]-4-[4-(2,5-difluoro-4-methylphenyl)-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]-2,1,3-benzothiadiazole
SMILESCc1cc2c(s1)-c1sc(-c3ccc(-c4cc5c(s4)-c4sc(-c6cc(F)c(C)cc6F)cc4OC5(CCC(C)CCCC(C)C)CCC(C)CCCC(C)C)c4nsnc34)cc1C(CCC(C)CCCC(C)C)(CCC(C)CCCC(C)C)O2
InChIInChI=1S/C72H98F2N2O2S5/c1-43(2)19-15-23-47(9)29-33-71(34-30-48(10)24-16-20-44(3)4)56-40-62(80-67(56)69-60(77-71)38-52(14)79-69)53-27-28-54(66-65(53)75-83-76-66)63-41-57-68(81-63)70-61(42-64(82-70)55-39-58(73)51(13)37-59(55)74)78-72(57,35-31-49(11)25-17-21-45(5)6)36-32-50(12)26-18-22-46(7)8/h27-28,37-50H,15-26,29-36H2,1-14H3
InChIKeyMGJCVMKPLMQNJY-UHFFFAOYSA-N
MW1221.92 g/mol
LogP25.31
Rot. Bonds31

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]-4-[4-(2,5-difluoro-4-methylphenyl)-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]-2,1,3-benzothiadiazole

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]-4-[4-(2,5-difluoro-4-methylphenyl)-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]-2,1,3-benzothiadiazole (PubChem CID 88863052) has the molecular formula C72H98F2N2O2S5 and a molecular weight of 1221.92 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]-4-[4-(2,5-difluoro-4-methylphenyl)-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]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-[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]-4-[4-(2,5-difluoro-4-methylphenyl)-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]-2,1,3-benzothiadiazole
PubChem CID88863052
Molecular FormulaC72H98F2N2O2S5
Molecular Weight1221.92 g/mol
Exact Mass1220.62
IUPAC Name7-[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]-4-[4-(2,5-difluoro-4-methylphenyl)-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]-2,1,3-benzothiadiazole
SMILESCc1cc2c(s1)-c1sc(-c3ccc(-c4cc5c(s4)-c4sc(-c6cc(F)c(C)cc6F)cc4OC5(CCC(C)CCCC(C)C)CCC(C)CCCC(C)C)c4nsnc34)cc1C(CCC(C)CCCC(C)C)(CCC(C)CCCC(C)C)O2
InChIInChI=1S/C72H98F2N2O2S5/c1-43(2)19-15-23-47(9)29-33-71(34-30-48(10)24-16-20-44(3)4)56-40-62(80-67(56)69-60(77-71)38-52(14)79-69)53-27-28-54(66-65(53)75-83-76-66)63-41-57-68(81-63)70-61(42-64(82-70)55-39-58(73)51(13)37-59(55)74)78-72(57,35-31-49(11)25-17-21-45(5)6)36-32-50(12)26-18-22-46(7)8/h27-28,37-50H,15-26,29-36H2,1-14H3
InChIKeyMGJCVMKPLMQNJY-UHFFFAOYSA-N
XLogP25.31
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001221.92
LogP ≤ 525.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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]-4-[4-(2,5-difluoro-4-methylphenyl)-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]-2,1,3-benzothiadiazole with MolForge

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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]-4-[4-(2,5-difluoro-4-methylphenyl)-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]-2,1,3-benzothiadiazole?
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]-4-[4-(2,5-difluoro-4-methylphenyl)-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]-2,1,3-benzothiadiazole (CID 88863052) 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]-4-[4-(2,5-difluoro-4-methylphenyl)-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]-2,1,3-benzothiadiazole.
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]-4-[4-(2,5-difluoro-4-methylphenyl)-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]-2,1,3-benzothiadiazole?
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]-4-[4-(2,5-difluoro-4-methylphenyl)-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]-2,1,3-benzothiadiazole is Cc1cc2c(s1)-c1sc(-c3ccc(-c4cc5c(s4)-c4sc(-c6cc(F)c(C)cc6F)cc4OC5(CCC(C)CCCC(C)C)CCC(C)CCCC(C)C)c4nsnc34)cc1C(CCC(C)CCCC(C)C)(CCC(C)CCCC(C)C)O2.
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]-4-[4-(2,5-difluoro-4-methylphenyl)-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]-2,1,3-benzothiadiazole?
The InChIKey is MGJCVMKPLMQNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H98F2N2O2S5/c1-43(2)19-15-23-47(9)29-33-71(34-30-48(10)24-16-20-44(3)4)56-40-62(80-67(56)69-60(77-71)38-52(14)79-69)53-27-28-54(66-65(53)75-83-76-66)63-41-57-68(81-63)70-61(42-64(82-70)55-39-58(73)51(13)37-59(55)74)78-72(57,35-31-49(11)25-17-21-45(5)6)36-32-50(12)26-18-22-46(7)8/h27-28,37-50H,15-26,29-36H2,1-14H3.
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]-4-[4-(2,5-difluoro-4-methylphenyl)-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]-2,1,3-benzothiadiazole?
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]-4-[4-(2,5-difluoro-4-methylphenyl)-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]-2,1,3-benzothiadiazole has a molecular weight of 1221.92 g/mol, XLogP of 25.31, 31 rotatable bonds, 0 hydrogen bond donors, and 9 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]-4-[4-(2,5-difluoro-4-methylphenyl)-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]-2,1,3-benzothiadiazole is sourced from PubChem (CID 88863052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).