4,7-bis(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;2,8-dibromo-6,6,12,12-tetraoctylindeno[1,2-b]fluorene;4-[3-hexyl-5-(8-methyl-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-2-yl)thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;2-(3-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroiodide

C180H250BBr4IN6O2S8 — CID 158262455

IUPAC4,7-bis(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;2,8-dibromo-6,6,12,12-tetraoctylindeno[1,2-b]fluorene;4-[3-hexyl-5-(8-methyl-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-2-yl)thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;2-(3-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroiodide
SMILESBrc1ccc(Br)c2nsnc12.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2cc3c(cc21)-c1ccc(Br)cc1C3(CCCCCCCC)CCCCCCCC.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2cc3c(cc21)-c1ccc(-c2cc(CCCCCC)c(-c4ccc(-c5sc(C)cc5CCCCCC)c5nsnc45)s2)cc1C3(CCCCCCCC)CCCCCCCC.CCCCCCc1ccsc1-c1ccc(-c2sccc2CCCCCC)c2nsnc12.CCCCCCc1ccsc1B1OC(C)(C)C(C)(C)O1.I
InChIInChI=1S/C80H112N2S3.C52H76Br2.C26H32N2S3.C16H27BO2S.C6H2Br2N2S.HI/c1-9-15-21-27-31-37-49-79(50-38-32-28-22-16-10-2)70-53-59(7)43-45-64(70)68-57-73-69(58-72(68)79)65-46-44-61(55-71(65)80(73,51-39-33-29-23-17-11-3)52-40-34-30-24-18-12-4)74-56-63(42-36-26-20-14-6)78(84-74)67-48-47-66(75-76(67)82-85-81-75)77-62(54-60(8)83-77)41-35-25-19-13-5;1-5-9-13-17-21-25-33-51(34-26-22-18-14-10-6-2)47-37-41(53)29-31-43(47)45-40-50-46(39-49(45)51)44-32-30-42(54)38-48(44)52(50,35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4;1-3-5-7-9-11-19-15-17-29-25(19)21-13-14-22(24-23(21)27-31-28-24)26-20(16-18-30-26)12-10-8-6-4-2;1-6-7-8-9-10-13-11-12-20-14(13)17-18-15(2,3)16(4,5)19-17;7-3-1-2-4(8)6-5(3)9-11-10-6;/h43-48,53-58H,9-42,49-52H2,1-8H3;29-32,37-40H,5-28,33-36H2,1-4H3;13-18H,3-12H2,1-2H3;11-12H,6-10H2,1-5H3;1-2H;1H
InChIKeyWPEQTFPCHGZQPK-UHFFFAOYSA-N
MW3243.89 g/mol
LogP63.36
Rot. Bonds87

About 4,7-bis(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;2,8-dibromo-6,6,12,12-tetraoctylindeno[1,2-b]fluorene;4-[3-hexyl-5-(8-methyl-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-2-yl)thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;2-(3-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroiodide

4,7-bis(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;2,8-dibromo-6,6,12,12-tetraoctylindeno[1,2-b]fluorene;4-[3-hexyl-5-(8-methyl-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-2-yl)thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;2-(3-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroiodide (PubChem CID 158262455) has the molecular formula C180H250BBr4IN6O2S8 and a molecular weight of 3243.89 g/mol. Its IUPAC name is 4,7-bis(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;2,8-dibromo-6,6,12,12-tetraoctylindeno[1,2-b]fluorene;4-[3-hexyl-5-(8-methyl-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-2-yl)thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;2-(3-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroiodide.

Molecular Properties

Compound Name4,7-bis(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;2,8-dibromo-6,6,12,12-tetraoctylindeno[1,2-b]fluorene;4-[3-hexyl-5-(8-methyl-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-2-yl)thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;2-(3-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroiodide
PubChem CID158262455
Molecular FormulaC180H250BBr4IN6O2S8
Molecular Weight3243.89 g/mol
Exact Mass3237.33
IUPAC Name4,7-bis(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;2,8-dibromo-6,6,12,12-tetraoctylindeno[1,2-b]fluorene;4-[3-hexyl-5-(8-methyl-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-2-yl)thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;2-(3-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroiodide
SMILESBrc1ccc(Br)c2nsnc12.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2cc3c(cc21)-c1ccc(Br)cc1C3(CCCCCCCC)CCCCCCCC.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2cc3c(cc21)-c1ccc(-c2cc(CCCCCC)c(-c4ccc(-c5sc(C)cc5CCCCCC)c5nsnc45)s2)cc1C3(CCCCCCCC)CCCCCCCC.CCCCCCc1ccsc1-c1ccc(-c2sccc2CCCCCC)c2nsnc12.CCCCCCc1ccsc1B1OC(C)(C)C(C)(C)O1.I
InChIInChI=1S/C80H112N2S3.C52H76Br2.C26H32N2S3.C16H27BO2S.C6H2Br2N2S.HI/c1-9-15-21-27-31-37-49-79(50-38-32-28-22-16-10-2)70-53-59(7)43-45-64(70)68-57-73-69(58-72(68)79)65-46-44-61(55-71(65)80(73,51-39-33-29-23-17-11-3)52-40-34-30-24-18-12-4)74-56-63(42-36-26-20-14-6)78(84-74)67-48-47-66(75-76(67)82-85-81-75)77-62(54-60(8)83-77)41-35-25-19-13-5;1-5-9-13-17-21-25-33-51(34-26-22-18-14-10-6-2)47-37-41(53)29-31-43(47)45-40-50-46(39-49(45)51)44-32-30-42(54)38-48(44)52(50,35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4;1-3-5-7-9-11-19-15-17-29-25(19)21-13-14-22(24-23(21)27-31-28-24)26-20(16-18-30-26)12-10-8-6-4-2;1-6-7-8-9-10-13-11-12-20-14(13)17-18-15(2,3)16(4,5)19-17;7-3-1-2-4(8)6-5(3)9-11-10-6;/h43-48,53-58H,9-42,49-52H2,1-8H3;29-32,37-40H,5-28,33-36H2,1-4H3;13-18H,3-12H2,1-2H3;11-12H,6-10H2,1-5H3;1-2H;1H
InChIKeyWPEQTFPCHGZQPK-UHFFFAOYSA-N
XLogP63.36
TPSA95.80 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds87
Heavy Atoms202
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003243.89
LogP ≤ 563.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4,7-bis(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;2,8-dibromo-6,6,12,12-tetraoctylindeno[1,2-b]fluorene;4-[3-hexyl-5-(8-methyl-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-2-yl)thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;2-(3-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroiodide with MolForge

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Related Compounds

3-hexyl-5-methyl-2-(7-methyl-9,9-dioctylfluoren-2-yl)thiophene
CID 90148210
4-[5-[4-[4,6-bis[4-[4-hexyl-5-[7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-3-hexylthiophen-2-yl]-7-(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 132579161
7-(7-methyl-9,9-dioctylfluoren-2-yl)-4-[7-(2-methylthieno[3,2-b]thiophen-5-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 89280835
1,4-dibromo-2,5-dihexylbenzene;2-(2,5-dihexyl-4-methylphenyl)-7-methyl-9,9-dioctylfluorene;2-[9,9-dioctyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 160812162
4-[3-decoxy-5-(9,9-dioctylfluoren-2-yl)thiophen-2-yl]-7-(3-decoxythiophen-2-yl)-2,1,3-benzothiadiazole
CID 101422873
CID 160539232
CID 160539232
5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-dipentylquinoxaline
CID 58500683
4-[5-[5-[5-[5-(8-methyldibenzothiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole
CID 58121563
4,7-bis(10-bromo-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;4-[10-(4,8-didodecyl-6-methylthieno[2,3-f][1]benzothiol-2-yl)-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-(10-methyl-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-2,1,3-benzothiadiazole;2-[4,8-didodecyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161367441
2-(9,9-dioctyl-7-thiophen-2-ylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11556185
4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-methylbenzotriazole;4-[5-[9,9-di(icosyl)-7-methylfluoren-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole;2-[9,9-di(icosyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157252343
4-[5-[5-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole;7-methyl-4-(3-methyl-6,6-dioctylbenzo[c]chromen-8-yl)-2,1,3-benzothiadiazole
CID 91516112

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;2,8-dibromo-6,6,12,12-tetraoctylindeno[1,2-b]fluorene;4-[3-hexyl-5-(8-methyl-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-2-yl)thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;2-(3-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroiodide?
The IUPAC name of 4,7-bis(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;2,8-dibromo-6,6,12,12-tetraoctylindeno[1,2-b]fluorene;4-[3-hexyl-5-(8-methyl-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-2-yl)thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;2-(3-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroiodide (CID 158262455) is 4,7-bis(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;2,8-dibromo-6,6,12,12-tetraoctylindeno[1,2-b]fluorene;4-[3-hexyl-5-(8-methyl-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-2-yl)thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;2-(3-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroiodide.
What is the SMILES notation for 4,7-bis(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;2,8-dibromo-6,6,12,12-tetraoctylindeno[1,2-b]fluorene;4-[3-hexyl-5-(8-methyl-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-2-yl)thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;2-(3-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroiodide?
The canonical SMILES for 4,7-bis(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;2,8-dibromo-6,6,12,12-tetraoctylindeno[1,2-b]fluorene;4-[3-hexyl-5-(8-methyl-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-2-yl)thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;2-(3-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroiodide is Brc1ccc(Br)c2nsnc12.CCCCCCCCC1(CCCCCCCC)c2cc(Br)ccc2-c2cc3c(cc21)-c1ccc(Br)cc1C3(CCCCCCCC)CCCCCCCC.CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2cc3c(cc21)-c1ccc(-c2cc(CCCCCC)c(-c4ccc(-c5sc(C)cc5CCCCCC)c5nsnc45)s2)cc1C3(CCCCCCCC)CCCCCCCC.CCCCCCc1ccsc1-c1ccc(-c2sccc2CCCCCC)c2nsnc12.CCCCCCc1ccsc1B1OC(C)(C)C(C)(C)O1.I.
What is the InChIKey of 4,7-bis(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;2,8-dibromo-6,6,12,12-tetraoctylindeno[1,2-b]fluorene;4-[3-hexyl-5-(8-methyl-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-2-yl)thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;2-(3-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroiodide?
The InChIKey is WPEQTFPCHGZQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H112N2S3.C52H76Br2.C26H32N2S3.C16H27BO2S.C6H2Br2N2S.HI/c1-9-15-21-27-31-37-49-79(50-38-32-28-22-16-10-2)70-53-59(7)43-45-64(70)68-57-73-69(58-72(68)79)65-46-44-61(55-71(65)80(73,51-39-33-29-23-17-11-3)52-40-34-30-24-18-12-4)74-56-63(42-36-26-20-14-6)78(84-74)67-48-47-66(75-76(67)82-85-81-75)77-62(54-60(8)83-77)41-35-25-19-13-5;1-5-9-13-17-21-25-33-51(34-26-22-18-14-10-6-2)47-37-41(53)29-31-43(47)45-40-50-46(39-49(45)51)44-32-30-42(54)38-48(44)52(50,35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4;1-3-5-7-9-11-19-15-17-29-25(19)21-13-14-22(24-23(21)27-31-28-24)26-20(16-18-30-26)12-10-8-6-4-2;1-6-7-8-9-10-13-11-12-20-14(13)17-18-15(2,3)16(4,5)19-17;7-3-1-2-4(8)6-5(3)9-11-10-6;/h43-48,53-58H,9-42,49-52H2,1-8H3;29-32,37-40H,5-28,33-36H2,1-4H3;13-18H,3-12H2,1-2H3;11-12H,6-10H2,1-5H3;1-2H;1H.
What are the key properties of 4,7-bis(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;2,8-dibromo-6,6,12,12-tetraoctylindeno[1,2-b]fluorene;4-[3-hexyl-5-(8-methyl-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-2-yl)thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;2-(3-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroiodide?
4,7-bis(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;2,8-dibromo-6,6,12,12-tetraoctylindeno[1,2-b]fluorene;4-[3-hexyl-5-(8-methyl-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-2-yl)thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;2-(3-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroiodide has a molecular weight of 3243.89 g/mol, XLogP of 63.36, 87 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(3-hexylthiophen-2-yl)-2,1,3-benzothiadiazole;4,7-dibromo-2,1,3-benzothiadiazole;2,8-dibromo-6,6,12,12-tetraoctylindeno[1,2-b]fluorene;4-[3-hexyl-5-(8-methyl-6,6,12,12-tetraoctylindeno[1,2-b]fluoren-2-yl)thiophen-2-yl]-7-(3-hexyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole;2-(3-hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydroiodide is sourced from PubChem (CID 158262455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).