4,7-bis[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)phenyl]-4-[4-(3-ethylheptyl)-2-fluorophenyl]-2,1,3-benzothiadiazole

C199H194F26N10O7S12 — CID 158439003

IUPAC4,7-bis[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)phenyl]-4-[4-(3-ethylheptyl)-2-fluorophenyl]-2,1,3-benzothiadiazole
SMILESCCCCC(CC)C(F)(F)Oc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)C(CC)CCCC)cc5)s4)c4nsnc34)s2)cc1.CCCCC(CC)Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CC(CC)CCCC)cc5)s4)c4nsnc34)s2)cc1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)C(CC)CCCC)cc5)s4)c4nsnc34)c(F)c2)cc1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(CCC(CC)CCCC)cc4F)c4nsnc34)cc2)cc1.FC(F)(F)C(OCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc5)s4)c4nsnc34)s2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C42H44F4N2O2S3.C42H48N2S3.C40H39F3N2O2S2.C38H22F18N2O2S3.C37H41FN2OS/c1-5-9-11-29(7-3)41(43,44)49-31-17-13-27(14-18-31)35-23-25-37(51-35)33-21-22-34(40-39(33)47-53-48-40)38-26-24-36(52-38)28-15-19-32(20-16-28)50-42(45,46)30(8-4)12-10-6-2;1-5-9-11-29(7-3)27-31-13-17-33(18-14-31)37-23-25-39(45-37)35-21-22-36(42-41(35)43-47-44-42)40-26-24-38(46-40)34-19-15-32(16-20-34)28-30(8-4)12-10-6-2;1-4-7-9-29(6-3)40(42,43)47-31-17-12-27(13-18-31)36-22-23-37(48-36)34-21-20-33(38-39(34)45-49-44-38)32-19-14-28(25-35(32)41)26-10-15-30(16-11-26)46-24-8-5-2;39-33(40,41)31(34(42,43)44,35(45,46)47)59-17-15-19-1-5-21(6-2-19)25-11-13-27(61-25)23-9-10-24(30-29(23)57-63-58-30)28-14-12-26(62-28)22-7-3-20(4-8-22)16-18-60-32(36(48,49)50,37(51,52)53)38(54,55)56;1-4-7-9-26(6-3)10-11-27-12-21-33(35(38)25-27)34-23-22-32(36-37(34)40-42-39-36)30-15-13-28(14-16-30)29-17-19-31(20-18-29)41-24-8-5-2/h13-26,29-30H,5-12H2,1-4H3;13-26,29-30H,5-12,27-28H2,1-4H3;10-23,25,29H,4-9,24H2,1-3H3;1-14H,15-18H2;12-23,25-26H,4-11,24H2,1-3H3
InChIKeyHCOWBCUHBPLUGO-UHFFFAOYSA-N
MW3716.56 g/mol
LogP67.40
Rot. Bonds75

About 4,7-bis[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)phenyl]-4-[4-(3-ethylheptyl)-2-fluorophenyl]-2,1,3-benzothiadiazole

4,7-bis[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)phenyl]-4-[4-(3-ethylheptyl)-2-fluorophenyl]-2,1,3-benzothiadiazole (PubChem CID 158439003) has the molecular formula C199H194F26N10O7S12 and a molecular weight of 3716.56 g/mol. Its IUPAC name is 4,7-bis[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)phenyl]-4-[4-(3-ethylheptyl)-2-fluorophenyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)phenyl]-4-[4-(3-ethylheptyl)-2-fluorophenyl]-2,1,3-benzothiadiazole
PubChem CID158439003
Molecular FormulaC199H194F26N10O7S12
Molecular Weight3716.56 g/mol
Exact Mass3713.14
IUPAC Name4,7-bis[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)phenyl]-4-[4-(3-ethylheptyl)-2-fluorophenyl]-2,1,3-benzothiadiazole
SMILESCCCCC(CC)C(F)(F)Oc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)C(CC)CCCC)cc5)s4)c4nsnc34)s2)cc1.CCCCC(CC)Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CC(CC)CCCC)cc5)s4)c4nsnc34)s2)cc1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)C(CC)CCCC)cc5)s4)c4nsnc34)c(F)c2)cc1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(CCC(CC)CCCC)cc4F)c4nsnc34)cc2)cc1.FC(F)(F)C(OCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc5)s4)c4nsnc34)s2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C42H44F4N2O2S3.C42H48N2S3.C40H39F3N2O2S2.C38H22F18N2O2S3.C37H41FN2OS/c1-5-9-11-29(7-3)41(43,44)49-31-17-13-27(14-18-31)35-23-25-37(51-35)33-21-22-34(40-39(33)47-53-48-40)38-26-24-36(52-38)28-15-19-32(20-16-28)50-42(45,46)30(8-4)12-10-6-2;1-5-9-11-29(7-3)27-31-13-17-33(18-14-31)37-23-25-39(45-37)35-21-22-36(42-41(35)43-47-44-42)40-26-24-38(46-40)34-19-15-32(16-20-34)28-30(8-4)12-10-6-2;1-4-7-9-29(6-3)40(42,43)47-31-17-12-27(13-18-31)36-22-23-37(48-36)34-21-20-33(38-39(34)45-49-44-38)32-19-14-28(25-35(32)41)26-10-15-30(16-11-26)46-24-8-5-2;39-33(40,41)31(34(42,43)44,35(45,46)47)59-17-15-19-1-5-21(6-2-19)25-11-13-27(61-25)23-9-10-24(30-29(23)57-63-58-30)28-14-12-26(62-28)22-7-3-20(4-8-22)16-18-60-32(36(48,49)50,37(51,52)53)38(54,55)56;1-4-7-9-26(6-3)10-11-27-12-21-33(35(38)25-27)34-23-22-32(36-37(34)40-42-39-36)30-15-13-28(14-16-30)29-17-19-31(20-18-29)41-24-8-5-2/h13-26,29-30H,5-12H2,1-4H3;13-26,29-30H,5-12,27-28H2,1-4H3;10-23,25,29H,4-9,24H2,1-3H3;1-14H,15-18H2;12-23,25-26H,4-11,24H2,1-3H3
InChIKeyHCOWBCUHBPLUGO-UHFFFAOYSA-N
XLogP67.40
TPSA193.51 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds75
Heavy Atoms254
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003716.56
LogP ≤ 567.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 4,7-bis[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)phenyl]-4-[4-(3-ethylheptyl)-2-fluorophenyl]-2,1,3-benzothiadiazole with MolForge

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Related Compounds

4-[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-7-[4-(4-butoxyphenyl)-2-fluorophenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(4-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-(6-but-2-ynoxy-9,9-dioctylfluoren-2-yl)-4-[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 160976413
4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline
CID 146533190
4,7-bis[5-(7-butoxy-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-heptylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;5,6-dichloro-4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 161061777
4,7-bis[4-(4-butoxyphenyl)-2-fluorophenyl]-2,1,3-benzothiadiazole;4,7-bis[2-(4-butylphenyl)ethynyl]-2,1,3-benzothiadiazole;4,7-bis[4-(4-butylphenyl)phenyl]-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole;4,7-bis[4-[4-(2-ethylhexoxy)phenyl]phenyl]-2,1,3-benzothiadiazole;4,7-bis[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[2-fluoro-4-(4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole;4,7-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;4,7-bis[4-(4-pentylphenyl)phenyl]-2,1,3-benzothiadiazole
CID 157065513
4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
CID 164934075
4,7-bis[5-(4-butoxy-2-fluorophenyl)thiophen-2-yl]-5,6-dichloro-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylbutoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylbutoxy)phenyl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole;4-[4-[4-[4-[4-(diethylamino)phenyl]phenyl]-2,1,3-benzothiadiazol-7-yl]phenyl]-N,N-diethylaniline;4-[5-[4-[5-[4-(diethylamino)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N,N-diethylaniline
CID 158868687
[4-(3-ethylheptyl)-2-fluorophenyl]-[5-[7-[5-[[4-(3-ethylheptyl)phenyl]diazenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]diazene
CID 146534068
4,9-bis[4-[4-(3-ethylheptyl)-2-fluorophenyl]phenyl]-6,7-dimethyl-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 167359500
2,8-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 138651477
N,N-dibutyl-4-[7-[2-[4-(3-ethylheptyl)-2-fluorophenyl]thieno[3,2-b]thiophen-5-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]aniline
CID 167359307
4-[4-[7-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1-benzothiazol-4-yl]-3-fluorophenyl]cyclohexa-1,3-dien-1-ol
CID 145379674
4-[5-[4-[5-[4-(2-ethylhexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-N-methyl-N-propylaniline
CID 145096289

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)phenyl]-4-[4-(3-ethylheptyl)-2-fluorophenyl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)phenyl]-4-[4-(3-ethylheptyl)-2-fluorophenyl]-2,1,3-benzothiadiazole (CID 158439003) is 4,7-bis[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)phenyl]-4-[4-(3-ethylheptyl)-2-fluorophenyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)phenyl]-4-[4-(3-ethylheptyl)-2-fluorophenyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)phenyl]-4-[4-(3-ethylheptyl)-2-fluorophenyl]-2,1,3-benzothiadiazole is CCCCC(CC)C(F)(F)Oc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)C(CC)CCCC)cc5)s4)c4nsnc34)s2)cc1.CCCCC(CC)Cc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CC(CC)CCCC)cc5)s4)c4nsnc34)s2)cc1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)C(CC)CCCC)cc5)s4)c4nsnc34)c(F)c2)cc1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(CCC(CC)CCCC)cc4F)c4nsnc34)cc2)cc1.FC(F)(F)C(OCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc5)s4)c4nsnc34)s2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,7-bis[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)phenyl]-4-[4-(3-ethylheptyl)-2-fluorophenyl]-2,1,3-benzothiadiazole?
The InChIKey is HCOWBCUHBPLUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F4N2O2S3.C42H48N2S3.C40H39F3N2O2S2.C38H22F18N2O2S3.C37H41FN2OS/c1-5-9-11-29(7-3)41(43,44)49-31-17-13-27(14-18-31)35-23-25-37(51-35)33-21-22-34(40-39(33)47-53-48-40)38-26-24-36(52-38)28-15-19-32(20-16-28)50-42(45,46)30(8-4)12-10-6-2;1-5-9-11-29(7-3)27-31-13-17-33(18-14-31)37-23-25-39(45-37)35-21-22-36(42-41(35)43-47-44-42)40-26-24-38(46-40)34-19-15-32(16-20-34)28-30(8-4)12-10-6-2;1-4-7-9-29(6-3)40(42,43)47-31-17-12-27(13-18-31)36-22-23-37(48-36)34-21-20-33(38-39(34)45-49-44-38)32-19-14-28(25-35(32)41)26-10-15-30(16-11-26)46-24-8-5-2;39-33(40,41)31(34(42,43)44,35(45,46)47)59-17-15-19-1-5-21(6-2-19)25-11-13-27(61-25)23-9-10-24(30-29(23)57-63-58-30)28-14-12-26(62-28)22-7-3-20(4-8-22)16-18-60-32(36(48,49)50,37(51,52)53)38(54,55)56;1-4-7-9-26(6-3)10-11-27-12-21-33(35(38)25-27)34-23-22-32(36-37(34)40-42-39-36)30-15-13-28(14-16-30)29-17-19-31(20-18-29)41-24-8-5-2/h13-26,29-30H,5-12H2,1-4H3;13-26,29-30H,5-12,27-28H2,1-4H3;10-23,25,29H,4-9,24H2,1-3H3;1-14H,15-18H2;12-23,25-26H,4-11,24H2,1-3H3.
What are the key properties of 4,7-bis[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)phenyl]-4-[4-(3-ethylheptyl)-2-fluorophenyl]-2,1,3-benzothiadiazole?
4,7-bis[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)phenyl]-4-[4-(3-ethylheptyl)-2-fluorophenyl]-2,1,3-benzothiadiazole has a molecular weight of 3716.56 g/mol, XLogP of 67.40, 75 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-(2-ethylhexyl)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;4,7-bis[5-[4-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl]phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)-2-fluorophenyl]-4-[5-[4-(2-ethyl-1,1-difluorohexoxy)phenyl]thiophen-2-yl]-2,1,3-benzothiadiazole;7-[4-(4-butoxyphenyl)phenyl]-4-[4-(3-ethylheptyl)-2-fluorophenyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 158439003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).