1-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-3-[5-[6-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octylthieno[3,4-c]pyrrole-4,6-dione

C154H208F2N4O2S13 — CID 164730114

IUPAC1-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-3-[5-[6-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCCC(CCCCCC)Cc1ccc(-c2c3cc(-c4ccc(-c5sc(-c6ccc(-c7cc8c(-c9ccc(CC(CCCCCC)CCCCCCCC)s9)c9sc(-c%10ccc(-c%11c(F)c(F)c(-c%12ccc(C)s%12)c%12nn(CC(CCCCCC)CCCCCCCC)nc%11%12)s%10)cc9c(-c9ccc(CC(CCCCCC)CCCCCCCC)s9)c8s7)s6)c6c5C(=O)N(CCCCCCCC)C6=O)s4)sc3c(-c3ccc(CC(CCCCCC)CCCCCCCC)s3)c3cc(C)sc23)s1
InChIInChI=1S/C154H208F2N4O2S13/c1-14-25-36-47-53-64-74-108(70-59-42-31-20-7)98-113-81-86-124(165-113)135-117-97-107(13)164-147(117)136(125-87-82-114(166-125)99-109(71-60-43-32-21-8)75-65-54-48-37-26-15-2)118-102-133(173-148(118)135)122-91-94-130(170-122)151-141-142(154(162)159(153(141)161)96-69-58-52-41-30-19-6)152(175-151)131-95-92-123(171-131)134-104-120-138(127-89-84-116(168-127)101-111(73-62-45-34-23-10)77-67-56-50-39-28-17-4)149-119(137(150(120)174-134)126-88-83-115(167-126)100-110(72-61-44-33-22-9)76-66-55-49-38-27-16-3)103-132(172-149)121-90-93-129(169-121)140-144(156)143(155)139(128-85-80-106(12)163-128)145-146(140)158-160(157-145)105-112(78-63-46-35-24-11)79-68-57-51-40-29-18-5/h80-95,97,102-104,108-112H,14-79,96,98-101,105H2,1-13H3
InChIKeyNBTGCENVNIUPQV-UHFFFAOYSA-N
MW2602.25 g/mol
LogP56.89
Rot. Bonds88

About 1-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-3-[5-[6-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octylthieno[3,4-c]pyrrole-4,6-dione

1-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-3-[5-[6-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octylthieno[3,4-c]pyrrole-4,6-dione (PubChem CID 164730114) has the molecular formula C154H208F2N4O2S13 and a molecular weight of 2602.25 g/mol. Its IUPAC name is 1-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-3-[5-[6-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octylthieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name1-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-3-[5-[6-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octylthieno[3,4-c]pyrrole-4,6-dione
PubChem CID164730114
Molecular FormulaC154H208F2N4O2S13
Molecular Weight2602.25 g/mol
Exact Mass2599.26
IUPAC Name1-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-3-[5-[6-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octylthieno[3,4-c]pyrrole-4,6-dione
SMILESCCCCCCCCC(CCCCCC)Cc1ccc(-c2c3cc(-c4ccc(-c5sc(-c6ccc(-c7cc8c(-c9ccc(CC(CCCCCC)CCCCCCCC)s9)c9sc(-c%10ccc(-c%11c(F)c(F)c(-c%12ccc(C)s%12)c%12nn(CC(CCCCCC)CCCCCCCC)nc%11%12)s%10)cc9c(-c9ccc(CC(CCCCCC)CCCCCCCC)s9)c8s7)s6)c6c5C(=O)N(CCCCCCCC)C6=O)s4)sc3c(-c3ccc(CC(CCCCCC)CCCCCCCC)s3)c3cc(C)sc23)s1
InChIInChI=1S/C154H208F2N4O2S13/c1-14-25-36-47-53-64-74-108(70-59-42-31-20-7)98-113-81-86-124(165-113)135-117-97-107(13)164-147(117)136(125-87-82-114(166-125)99-109(71-60-43-32-21-8)75-65-54-48-37-26-15-2)118-102-133(173-148(118)135)122-91-94-130(170-122)151-141-142(154(162)159(153(141)161)96-69-58-52-41-30-19-6)152(175-151)131-95-92-123(171-131)134-104-120-138(127-89-84-116(168-127)101-111(73-62-45-34-23-10)77-67-56-50-39-28-17-4)149-119(137(150(120)174-134)126-88-83-115(167-126)100-110(72-61-44-33-22-9)76-66-55-49-38-27-16-3)103-132(172-149)121-90-93-129(169-121)140-144(156)143(155)139(128-85-80-106(12)163-128)145-146(140)158-160(157-145)105-112(78-63-46-35-24-11)79-68-57-51-40-29-18-5/h80-95,97,102-104,108-112H,14-79,96,98-101,105H2,1-13H3
InChIKeyNBTGCENVNIUPQV-UHFFFAOYSA-N
XLogP56.89
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds88
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002602.25
LogP ≤ 556.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-3-[5-[6-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octylthieno[3,4-c]pyrrole-4,6-dione with MolForge

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Related Compounds

3-[5-[6-[5-[3-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-(2-ethylhexyl)-1-(5-methylthiophen-2-yl)thieno[3,4-c]pyrrole-4,6-dione
CID 164730108
3-[5-[3-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-5-octyl-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 121480318
octyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-6-methyl-4-(5-octoxycarbonylthiophen-2-yl)thieno[2,3-f][1]benzothiol-8-yl]thiophene-2-carboxylate
CID 158942578
dodecyl 5-[2-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-8-(5-dodecoxycarbonylthiophen-2-yl)-6-methylthieno[3,2-f][1]benzothiol-4-yl]thiophene-2-carboxylate
CID 161227609
CID 161442565
CID 161442565
tributyl-[5-[5,6-difluoro-7-(5-methylthiophen-2-yl)-2-(2-octyldodecyl)benzotriazol-4-yl]thiophen-2-yl]stannane
CID 167682494
4-[5-[4,8-di(icosoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-difluoro-2-methyl-7-(5-methylthiophen-2-yl)benzotriazole
CID 90206815
1,3-bis(5-bromothiophen-2-yl)-5-(2-methylpropyl)thieno[3,4-c]pyrrole-4,6-dione;1,3-bis(5-bromothiophen-2-yl)-5-methylthieno[3,4-c]pyrrole-4,6-dione;[4,8-bis[5-(2-methylpropyl)thiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane;3-[5-[6-[5-[5-methyl-3-[5-[6-methyl-4,8-bis[5-(2-methylpropyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-4,8-bis[5-(2-methylpropyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-(2-methylpropyl)-1-(5-methylthiophen-2-yl)thieno[3,4-c]pyrrole-4,6-dione
CID 160899200
5-(2-ethylhexyl)-3-[5-[4-[5-[5-(2-ethylhexyl)-3-[6-methyl-4,8-bis(5-tributylsilylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-4,6-dioxothieno[3,4-c]pyrrol-1-yl]thiophen-2-yl]-2,3-difluorophenyl]thiophen-2-yl]-1-methylthieno[3,4-c]pyrrole-4,6-dione
CID 153473115
4-[5-[2-[5-[2,5-bis(2-ethylhexyl)-1-[5-(4-methylphenyl)thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-[5-(4-methylphenyl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 118406611
8-[5-(5,10-didecyl-7-methyl-[1]benzothiolo[7,6-g][1]benzothiol-2-yl)thiophen-2-yl]-4-(5-methylthiophen-2-yl)-6-octylpyrrolo[3,4-f][2,1,3]benzoselenadiazole-5,7-dione
CID 140888146
azane;7-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-1,3-bis(2-ethylhexyl)-5-methylthieno[3,4-f][2]benzothiole-4,8-dione
CID 164608287

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-3-[5-[6-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octylthieno[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 1-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-3-[5-[6-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octylthieno[3,4-c]pyrrole-4,6-dione (CID 164730114) is 1-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-3-[5-[6-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octylthieno[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 1-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-3-[5-[6-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octylthieno[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 1-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-3-[5-[6-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octylthieno[3,4-c]pyrrole-4,6-dione is CCCCCCCCC(CCCCCC)Cc1ccc(-c2c3cc(-c4ccc(-c5sc(-c6ccc(-c7cc8c(-c9ccc(CC(CCCCCC)CCCCCCCC)s9)c9sc(-c%10ccc(-c%11c(F)c(F)c(-c%12ccc(C)s%12)c%12nn(CC(CCCCCC)CCCCCCCC)nc%11%12)s%10)cc9c(-c9ccc(CC(CCCCCC)CCCCCCCC)s9)c8s7)s6)c6c5C(=O)N(CCCCCCCC)C6=O)s4)sc3c(-c3ccc(CC(CCCCCC)CCCCCCCC)s3)c3cc(C)sc23)s1.
What is the InChIKey of 1-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-3-[5-[6-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octylthieno[3,4-c]pyrrole-4,6-dione?
The InChIKey is NBTGCENVNIUPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C154H208F2N4O2S13/c1-14-25-36-47-53-64-74-108(70-59-42-31-20-7)98-113-81-86-124(165-113)135-117-97-107(13)164-147(117)136(125-87-82-114(166-125)99-109(71-60-43-32-21-8)75-65-54-48-37-26-15-2)118-102-133(173-148(118)135)122-91-94-130(170-122)151-141-142(154(162)159(153(141)161)96-69-58-52-41-30-19-6)152(175-151)131-95-92-123(171-131)134-104-120-138(127-89-84-116(168-127)101-111(73-62-45-34-23-10)77-67-56-50-39-28-17-4)149-119(137(150(120)174-134)126-88-83-115(167-126)100-110(72-61-44-33-22-9)76-66-55-49-38-27-16-3)103-132(172-149)121-90-93-129(169-121)140-144(156)143(155)139(128-85-80-106(12)163-128)145-146(140)158-160(157-145)105-112(78-63-46-35-24-11)79-68-57-51-40-29-18-5/h80-95,97,102-104,108-112H,14-79,96,98-101,105H2,1-13H3.
What are the key properties of 1-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-3-[5-[6-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octylthieno[3,4-c]pyrrole-4,6-dione?
1-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-3-[5-[6-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octylthieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 2602.25 g/mol, XLogP of 56.89, 88 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-3-[5-[6-[5-[5,6-difluoro-2-(2-hexyldecyl)-7-(5-methylthiophen-2-yl)benzotriazol-4-yl]thiophen-2-yl]-4,8-bis[5-(2-hexyldecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-octylthieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 164730114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).