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

C252H257F13N12O9S12 — CID 160976413

IUPAC4-[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
SMILESCC#CCOc1ccc2c(c1)-c1ccc(-c3ccc(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nsnc34)cc1C2(CCCCCCCC)CCCCCCCC.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCC(CC)CCCC)cc5F)s4)c4nsnc34)c(F)c2)cc1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCC(CC)CCC)cc5F)s4)c4nsnc34)c(F)c2)cc1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)C(CC)CCCC)cc5F)s4)c4nsnc34)c(F)c2)cc1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCC(CC)CCCC)cc5F)s4)c4nsnc34)c(F)c2)cc1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCCCC)cc5F)s4)c4nsnc34)c(F)c2)cc1
InChIInChI=1S/C54H63FN2OS2.2C41H42F2N2OS2.C40H38F4N2O2S2.C40H40F2N2O2S2.C36H32F2N2O2S2/c1-5-9-13-15-17-20-33-54(34-21-18-16-14-10-6-2)47-30-25-41(58-35-12-8-4)38-46(47)43-27-24-40(37-48(43)54)42-28-29-45(53-52(42)56-60-57-53)51-32-31-50(59-51)44-26-23-39(36-49(44)55)22-19-11-7-3;1-4-7-24-46-31-16-13-29(14-17-31)30-15-19-32(37(43)26-30)33-20-21-35(41-40(33)44-48-45-41)39-23-22-38(47-39)34-18-12-28(25-36(34)42)11-8-10-27(6-3)9-5-2;1-4-7-9-27(6-3)10-11-28-12-18-34(36(42)25-28)38-22-23-39(47-38)35-21-20-33(40-41(35)45-48-44-40)32-19-15-30(26-37(32)43)29-13-16-31(17-14-29)46-24-8-5-2;1-4-7-9-27(6-3)40(43,44)48-29-15-17-32(35(42)24-29)36-20-21-37(49-36)33-19-18-31(38-39(33)46-50-45-38)30-16-12-26(23-34(30)41)25-10-13-28(14-11-25)47-22-8-5-2;1-4-7-9-26(6-3)25-46-30-15-17-33(36(42)24-30)37-20-21-38(47-37)34-19-18-32(39-40(34)44-48-43-39)31-16-12-28(23-35(31)41)27-10-13-29(14-11-27)45-22-8-5-2;1-3-5-19-41-25-10-7-23(8-11-25)24-9-13-27(31(37)21-24)28-15-16-30(36-35(28)39-44-40-36)34-18-17-33(43-34)29-14-12-26(22-32(29)38)42-20-6-4-2/h23-32,36-38H,5-7,9-11,13-22,33-35H2,1-4H3;2*12-23,25-27H,4-11,24H2,1-3H3;10-21,23-24,27H,4-9,22H2,1-3H3;10-21,23-24,26H,4-9,22,25H2,1-3H3;7-18,21-22H,3-6,19-20H2,1-2H3
InChIKeySYXVNWRKEJSFBS-UHFFFAOYSA-N
MW4229.68 g/mol
LogP79.44
Rot. Bonds95

About 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

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 (PubChem CID 160976413) has the molecular formula C252H257F13N12O9S12 and a molecular weight of 4229.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID160976413
Molecular FormulaC252H257F13N12O9S12
Molecular Weight4229.68 g/mol
Exact Mass4225.65
IUPAC Name4-[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
SMILESCC#CCOc1ccc2c(c1)-c1ccc(-c3ccc(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nsnc34)cc1C2(CCCCCCCC)CCCCCCCC.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCC(CC)CCCC)cc5F)s4)c4nsnc34)c(F)c2)cc1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCC(CC)CCC)cc5F)s4)c4nsnc34)c(F)c2)cc1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)C(CC)CCCC)cc5F)s4)c4nsnc34)c(F)c2)cc1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCC(CC)CCCC)cc5F)s4)c4nsnc34)c(F)c2)cc1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCCCC)cc5F)s4)c4nsnc34)c(F)c2)cc1
InChIInChI=1S/C54H63FN2OS2.2C41H42F2N2OS2.C40H38F4N2O2S2.C40H40F2N2O2S2.C36H32F2N2O2S2/c1-5-9-13-15-17-20-33-54(34-21-18-16-14-10-6-2)47-30-25-41(58-35-12-8-4)38-46(47)43-27-24-40(37-48(43)54)42-28-29-45(53-52(42)56-60-57-53)51-32-31-50(59-51)44-26-23-39(36-49(44)55)22-19-11-7-3;1-4-7-24-46-31-16-13-29(14-17-31)30-15-19-32(37(43)26-30)33-20-21-35(41-40(33)44-48-45-41)39-23-22-38(47-39)34-18-12-28(25-36(34)42)11-8-10-27(6-3)9-5-2;1-4-7-9-27(6-3)10-11-28-12-18-34(36(42)25-28)38-22-23-39(47-38)35-21-20-33(40-41(35)45-48-44-40)32-19-15-30(26-37(32)43)29-13-16-31(17-14-29)46-24-8-5-2;1-4-7-9-27(6-3)40(43,44)48-29-15-17-32(35(42)24-29)36-20-21-37(49-36)33-19-18-31(38-39(33)46-50-45-38)30-16-12-26(23-34(30)41)25-10-13-28(14-11-25)47-22-8-5-2;1-4-7-9-26(6-3)25-46-30-15-17-33(36(42)24-30)37-20-21-38(47-37)34-19-18-32(39-40(34)44-48-43-39)31-16-12-28(23-35(31)41)27-10-13-29(14-11-27)45-22-8-5-2;1-3-5-19-41-25-10-7-23(8-11-25)24-9-13-27(31(37)21-24)28-15-16-30(36-35(28)39-44-40-36)34-18-17-33(43-34)29-14-12-26(22-32(29)38)42-20-6-4-2/h23-32,36-38H,5-7,9-11,13-22,33-35H2,1-4H3;2*12-23,25-27H,4-11,24H2,1-3H3;10-21,23-24,27H,4-9,22H2,1-3H3;10-21,23-24,26H,4-9,22,25H2,1-3H3;7-18,21-22H,3-6,19-20H2,1-2H3
InChIKeySYXVNWRKEJSFBS-UHFFFAOYSA-N
XLogP79.44
TPSA237.75 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds95
Heavy Atoms298
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004229.68
LogP ≤ 579.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#CCOc1ccc2c(c1)-c1ccc(-c3ccc(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nsnc34)cc1C2(CCCCCCCC)CCCCCCCC.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCC(CC)CCCC)cc5F)s4)c4nsnc34)c(F)c2)cc1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCC(CC)CCC)cc5F)s4)c4nsnc34)c(F)c2)cc1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OC(F)(F)C(CC)CCCC)cc5F)s4)c4nsnc34)c(F)c2)cc1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCC(CC)CCCC)cc5F)s4)c4nsnc34)c(F)c2)cc1.CCCCOc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(OCCCC)cc5F)s4)c4nsnc34)c(F)c2)cc1.
What is the InChIKey of 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?
The InChIKey is SYXVNWRKEJSFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H63FN2OS2.2C41H42F2N2OS2.C40H38F4N2O2S2.C40H40F2N2O2S2.C36H32F2N2O2S2/c1-5-9-13-15-17-20-33-54(34-21-18-16-14-10-6-2)47-30-25-41(58-35-12-8-4)38-46(47)43-27-24-40(37-48(43)54)42-28-29-45(53-52(42)56-60-57-53)51-32-31-50(59-51)44-26-23-39(36-49(44)55)22-19-11-7-3;1-4-7-24-46-31-16-13-29(14-17-31)30-15-19-32(37(43)26-30)33-20-21-35(41-40(33)44-48-45-41)39-23-22-38(47-39)34-18-12-28(25-36(34)42)11-8-10-27(6-3)9-5-2;1-4-7-9-27(6-3)10-11-28-12-18-34(36(42)25-28)38-22-23-39(47-38)35-21-20-33(40-41(35)45-48-44-40)32-19-15-30(26-37(32)43)29-13-16-31(17-14-29)46-24-8-5-2;1-4-7-9-27(6-3)40(43,44)48-29-15-17-32(35(42)24-29)36-20-21-37(49-36)33-19-18-31(38-39(33)46-50-45-38)30-16-12-26(23-34(30)41)25-10-13-28(14-11-25)47-22-8-5-2;1-4-7-9-26(6-3)25-46-30-15-17-33(36(42)24-30)37-20-21-38(47-37)34-19-18-32(39-40(34)44-48-43-39)31-16-12-28(23-35(31)41)27-10-13-29(14-11-27)45-22-8-5-2;1-3-5-19-41-25-10-7-23(8-11-25)24-9-13-27(31(37)21-24)28-15-16-30(36-35(28)39-44-40-36)34-18-17-33(43-34)29-14-12-26(22-32(29)38)42-20-6-4-2/h23-32,36-38H,5-7,9-11,13-22,33-35H2,1-4H3;2*12-23,25-27H,4-11,24H2,1-3H3;10-21,23-24,27H,4-9,22H2,1-3H3;10-21,23-24,26H,4-9,22,25H2,1-3H3;7-18,21-22H,3-6,19-20H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 4229.68 g/mol, XLogP of 79.44, 95 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160976413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).