4-[5-[6-[5-[4-[5-[4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-1,2,3-benzothiadiazol-7-yl]selenophen-2-yl]-4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-1,2,3-benzothiadiazole

C154H206Cl4N4S12Se2 — CID 169283369

IUPAC4-[5-[6-[5-[4-[5-[4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-1,2,3-benzothiadiazol-7-yl]selenophen-2-yl]-4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-1,2,3-benzothiadiazole
SMILESCCCCCCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCCCCCC)c(-c4cc5c(-c6cc(Cl)c(CC(CCCCCC)CCCCCCCC)s6)c6sc(-c7ccc(-c8ccc(-c9ccc(-c%10cc%11c(-c%12cc(Cl)c(CC(CCCCCC)CCCCCCCC)s%12)c%12sc(C)cc%12c(-c%12cc(Cl)c(CC(CCCCCC)CCCCCCCC)s%12)c%11s%10)[se]9)c9nnsc89)[se]7)cc6c(-c6cc(Cl)c(CC(CCCCCC)CCCCCCCC)s6)c5s4)s3)c3nnsc23)sc1C
InChIInChI=1S/C154H206Cl4N4S12Se2/c1-13-23-33-43-49-51-53-55-61-71-81-111-96-126(164-106(111)12)114-84-83-113(146-153(114)173-161-159-146)125-97-112(82-72-62-56-54-52-50-44-34-24-14-2)148(169-125)137-100-120-145(136-104-124(158)130(168-136)95-110(76-66-42-32-22-10)80-70-60-48-38-28-18-6)151-119(144(152(120)172-137)135-103-123(157)129(167-135)94-109(75-65-41-31-21-9)79-69-59-47-37-27-17-5)99-132(171-151)141-90-88-139(176-141)116-86-85-115(147-154(116)174-162-160-147)138-87-89-140(175-138)131-98-118-143(134-102-122(156)128(166-134)93-108(74-64-40-30-20-8)78-68-58-46-36-26-16-4)149-117(91-105(11)163-149)142(150(118)170-131)133-101-121(155)127(165-133)92-107(73-63-39-29-19-7)77-67-57-45-35-25-15-3/h83-91,96-104,107-110H,13-82,92-95H2,1-12H3
InChIKeyVUKHVKFMDPSPQD-UHFFFAOYSA-N
MW2797.91 g/mol
LogP59.05
Rot. Bonds89

About 4-[5-[6-[5-[4-[5-[4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-1,2,3-benzothiadiazol-7-yl]selenophen-2-yl]-4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-1,2,3-benzothiadiazole

4-[5-[6-[5-[4-[5-[4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-1,2,3-benzothiadiazol-7-yl]selenophen-2-yl]-4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-1,2,3-benzothiadiazole (PubChem CID 169283369) has the molecular formula C154H206Cl4N4S12Se2 and a molecular weight of 2797.91 g/mol. Its IUPAC name is 4-[5-[6-[5-[4-[5-[4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-1,2,3-benzothiadiazol-7-yl]selenophen-2-yl]-4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-1,2,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[6-[5-[4-[5-[4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-1,2,3-benzothiadiazol-7-yl]selenophen-2-yl]-4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-1,2,3-benzothiadiazole
PubChem CID169283369
Molecular FormulaC154H206Cl4N4S12Se2
Molecular Weight2797.91 g/mol
Exact Mass2795.00
IUPAC Name4-[5-[6-[5-[4-[5-[4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-1,2,3-benzothiadiazol-7-yl]selenophen-2-yl]-4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-1,2,3-benzothiadiazole
SMILESCCCCCCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCCCCCC)c(-c4cc5c(-c6cc(Cl)c(CC(CCCCCC)CCCCCCCC)s6)c6sc(-c7ccc(-c8ccc(-c9ccc(-c%10cc%11c(-c%12cc(Cl)c(CC(CCCCCC)CCCCCCCC)s%12)c%12sc(C)cc%12c(-c%12cc(Cl)c(CC(CCCCCC)CCCCCCCC)s%12)c%11s%10)[se]9)c9nnsc89)[se]7)cc6c(-c6cc(Cl)c(CC(CCCCCC)CCCCCCCC)s6)c5s4)s3)c3nnsc23)sc1C
InChIInChI=1S/C154H206Cl4N4S12Se2/c1-13-23-33-43-49-51-53-55-61-71-81-111-96-126(164-106(111)12)114-84-83-113(146-153(114)173-161-159-146)125-97-112(82-72-62-56-54-52-50-44-34-24-14-2)148(169-125)137-100-120-145(136-104-124(158)130(168-136)95-110(76-66-42-32-22-10)80-70-60-48-38-28-18-6)151-119(144(152(120)172-137)135-103-123(157)129(167-135)94-109(75-65-41-31-21-9)79-69-59-47-37-27-17-5)99-132(171-151)141-90-88-139(176-141)116-86-85-115(147-154(116)174-162-160-147)138-87-89-140(175-138)131-98-118-143(134-102-122(156)128(166-134)93-108(74-64-40-30-20-8)78-68-58-46-36-26-16-4)149-117(91-105(11)163-149)142(150(118)170-131)133-101-121(155)127(165-133)92-107(73-63-39-29-19-7)77-67-57-45-35-25-15-3/h83-91,96-104,107-110H,13-82,92-95H2,1-12H3
InChIKeyVUKHVKFMDPSPQD-UHFFFAOYSA-N
XLogP59.05
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds89
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002797.91
LogP ≤ 559.05
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'}

Analyze 4-[5-[6-[5-[4-[5-[4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-1,2,3-benzothiadiazol-7-yl]selenophen-2-yl]-4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-1,2,3-benzothiadiazole with MolForge

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Related Compounds

5-[5-[4,8-bis(2-decyltetradecyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-hexylthiophen-2-yl]-2-(4-hexyl-5-methylthiophen-2-yl)pyrrolo[3,2-b]pyrrole-3,6-dione
CID 122663866
4-[5-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-7-[5-[2-[3-dodecyl-5-[7-(4-dodecyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4,8-bis(2-hexyldecoxy)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 170253329
4-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-(2-butyloctyl)thiophen-2-yl]-9-[4-(2-butyloctyl)-5-methylthiophen-2-yl]-5,8-dithia-13,16-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2(6),3,7(11),9,12,14-heptaene
CID 176851345
4-[5-[6-[5-[7-[5-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]-3-dodecylthiophen-2-yl]-4,8-bis(2-hexyldecoxy)thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-5,6-difluoro-2,1,3-benzothiadiazole
CID 170253529
4-[3-dodecyl-5-(4-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]-8-(2-ethylhexyl)-12-methyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
CID 118566243
4-[5-[4-[5-[7-[4,8-bis[5-(2-butylhexyl)-4-chlorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-5,7-dimethyl-6-octoxy-2,1,3-benzothiadiazole
CID 159972587
4,8-bis(4,5-didecylthiophen-2-yl)-2,6-dimethylthieno[2,3-f][1]benzothiole
CID 164831313
(5E)-5-[[5-[5-[5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-2-[4-hexyl-5-[4-hexyl-5-[5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 156599819
3-hexyl-2-[4-hexyl-5-[4-hexyl-5-(4-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 58239839
2-[5-[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-fluorothiophen-2-yl]-4-fluorothiophen-2-yl]-4-(2-hexyldecyl)thiophen-2-yl]-6-[4-(2-butyloctyl)-5-[5-[5-[3-(2-butyloctyl)-5-methylthiophen-2-yl]-3-fluorothiophen-2-yl]-4-fluorothiophen-2-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 166025771
4-[4,8-bis(4-chloro-5-hexylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-7-[5-[4-[5-[5,6-bis(2-ethylhexoxy)-7-methyl-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole;4-[5-[4-[5-[7-[4-[5-(2-butylhexyl)-4-chlorothiophen-2-yl]-8-[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-dodecoxy-6-methyl-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazole;4-[5-[4-[5-[7-[4-[5-(2-butylhexyl)-4-chlorothiophen-2-yl]-8-[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-5,7-dimethyl-6-octoxy-2,1,3-benzothiadiazole
CID 158145963
5-chloro-7-hexyl-4-(4-hexyl-5-thiophen-2-ylthiophen-2-yl)-1,2,3-benzothiadiazole
CID 118900449

Frequently Asked Questions

What is the IUPAC name of 4-[5-[6-[5-[4-[5-[4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-1,2,3-benzothiadiazol-7-yl]selenophen-2-yl]-4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-1,2,3-benzothiadiazole?
The IUPAC name of 4-[5-[6-[5-[4-[5-[4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-1,2,3-benzothiadiazol-7-yl]selenophen-2-yl]-4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-1,2,3-benzothiadiazole (CID 169283369) is 4-[5-[6-[5-[4-[5-[4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-1,2,3-benzothiadiazol-7-yl]selenophen-2-yl]-4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-1,2,3-benzothiadiazole.
What is the SMILES notation for 4-[5-[6-[5-[4-[5-[4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-1,2,3-benzothiadiazol-7-yl]selenophen-2-yl]-4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-1,2,3-benzothiadiazole?
The canonical SMILES for 4-[5-[6-[5-[4-[5-[4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-1,2,3-benzothiadiazol-7-yl]selenophen-2-yl]-4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-1,2,3-benzothiadiazole is CCCCCCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCCCCCC)c(-c4cc5c(-c6cc(Cl)c(CC(CCCCCC)CCCCCCCC)s6)c6sc(-c7ccc(-c8ccc(-c9ccc(-c%10cc%11c(-c%12cc(Cl)c(CC(CCCCCC)CCCCCCCC)s%12)c%12sc(C)cc%12c(-c%12cc(Cl)c(CC(CCCCCC)CCCCCCCC)s%12)c%11s%10)[se]9)c9nnsc89)[se]7)cc6c(-c6cc(Cl)c(CC(CCCCCC)CCCCCCCC)s6)c5s4)s3)c3nnsc23)sc1C.
What is the InChIKey of 4-[5-[6-[5-[4-[5-[4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-1,2,3-benzothiadiazol-7-yl]selenophen-2-yl]-4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-1,2,3-benzothiadiazole?
The InChIKey is VUKHVKFMDPSPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C154H206Cl4N4S12Se2/c1-13-23-33-43-49-51-53-55-61-71-81-111-96-126(164-106(111)12)114-84-83-113(146-153(114)173-161-159-146)125-97-112(82-72-62-56-54-52-50-44-34-24-14-2)148(169-125)137-100-120-145(136-104-124(158)130(168-136)95-110(76-66-42-32-22-10)80-70-60-48-38-28-18-6)151-119(144(152(120)172-137)135-103-123(157)129(167-135)94-109(75-65-41-31-21-9)79-69-59-47-37-27-17-5)99-132(171-151)141-90-88-139(176-141)116-86-85-115(147-154(116)174-162-160-147)138-87-89-140(175-138)131-98-118-143(134-102-122(156)128(166-134)93-108(74-64-40-30-20-8)78-68-58-46-36-26-16-4)149-117(91-105(11)163-149)142(150(118)170-131)133-101-121(155)127(165-133)92-107(73-63-39-29-19-7)77-67-57-45-35-25-15-3/h83-91,96-104,107-110H,13-82,92-95H2,1-12H3.
What are the key properties of 4-[5-[6-[5-[4-[5-[4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-1,2,3-benzothiadiazol-7-yl]selenophen-2-yl]-4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-1,2,3-benzothiadiazole?
4-[5-[6-[5-[4-[5-[4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-1,2,3-benzothiadiazol-7-yl]selenophen-2-yl]-4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-1,2,3-benzothiadiazole has a molecular weight of 2797.91 g/mol, XLogP of 59.05, 89 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-[5-[4-[5-[4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]selenophen-2-yl]-1,2,3-benzothiadiazol-7-yl]selenophen-2-yl]-4,8-bis[4-chloro-5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-4-dodecylthiophen-2-yl]-7-(4-dodecyl-5-methylthiophen-2-yl)-1,2,3-benzothiadiazole is sourced from PubChem (CID 169283369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).