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

C146H192N2O4S14 — CID 164730108

IUPAC3-[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
SMILESCCCCCCCCC(CCCCCC)Cc1ccc(-c2c3cc(-c4ccc(-c5sc(-c6ccc(-c7cc8c(-c9ccc(CC(CCCCCC)CCCCCCCC)s9)c9sc(-c%10ccc(-c%11sc(-c%12ccc(C)s%12)c%12c%11C(=O)N(CC(CC)CCCC)C%12=O)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/C146H192N2O4S14/c1-14-25-35-44-49-58-68-101(64-54-40-30-19-6)90-105-73-78-116(155-105)127-109-89-99(13)154-135(109)128(117-79-74-106(156-117)91-102(65-55-41-31-20-7)69-59-50-45-36-26-15-2)110-94-124(162-136(110)127)113-82-85-121(159-113)140-131-132(144(150)147(143(131)149)88-62-53-48-39-29-18-5)141(166-140)122-86-83-114(160-122)125-95-111-129(118-80-75-107(157-118)92-103(66-56-42-32-21-8)70-60-51-46-37-27-16-3)138-112(130(137(111)163-125)119-81-76-108(158-119)93-104(67-57-43-33-22-9)71-61-52-47-38-28-17-4)96-126(164-138)115-84-87-123(161-115)142-134-133(139(165-142)120-77-72-98(12)153-120)145(151)148(146(134)152)97-100(24-11)63-34-23-10/h72-87,89,94-96,100-104H,14-71,88,90-93,97H2,1-13H3
InChIKeyYZPPTQZOYBVLGO-UHFFFAOYSA-N
MW2488.09 g/mol
LogP53.40
Rot. Bonds80

About 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

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 (PubChem CID 164730108) has the molecular formula C146H192N2O4S14 and a molecular weight of 2488.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID164730108
Molecular FormulaC146H192N2O4S14
Molecular Weight2488.09 g/mol
Exact Mass2485.10
IUPAC Name3-[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
SMILESCCCCCCCCC(CCCCCC)Cc1ccc(-c2c3cc(-c4ccc(-c5sc(-c6ccc(-c7cc8c(-c9ccc(CC(CCCCCC)CCCCCCCC)s9)c9sc(-c%10ccc(-c%11sc(-c%12ccc(C)s%12)c%12c%11C(=O)N(CC(CC)CCCC)C%12=O)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/C146H192N2O4S14/c1-14-25-35-44-49-58-68-101(64-54-40-30-19-6)90-105-73-78-116(155-105)127-109-89-99(13)154-135(109)128(117-79-74-106(156-117)91-102(65-55-41-31-20-7)69-59-50-45-36-26-15-2)110-94-124(162-136(110)127)113-82-85-121(159-113)140-131-132(144(150)147(143(131)149)88-62-53-48-39-29-18-5)141(166-140)122-86-83-114(160-122)125-95-111-129(118-80-75-107(157-118)92-103(66-56-42-32-21-8)70-60-51-46-37-27-16-3)138-112(130(137(111)163-125)119-81-76-108(158-119)93-104(67-57-43-33-22-9)71-61-52-47-38-28-17-4)96-126(164-138)115-84-87-123(161-115)142-134-133(139(165-142)120-77-72-98(12)153-120)145(151)148(146(134)152)97-100(24-11)63-34-23-10/h72-87,89,94-96,100-104H,14-71,88,90-93,97H2,1-13H3
InChIKeyYZPPTQZOYBVLGO-UHFFFAOYSA-N
XLogP53.40
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds80
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002488.09
LogP ≤ 553.40
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 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
CID 161442565
CID 161442565
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
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
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
3-[14,15-bis(2-ethylhexyl)-9-methyl-5,8-dithiatetracyclo[10.4.0.02,6.07,11]hexadeca-1,3,6,9,11,13,15-heptaen-4-yl]-1-methyl-5-octylthieno[3,4-c]pyrrole-4,6-dione
CID 58401191
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
(5Z)-5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-octyl-5-[5-[3-octyl-5-[(Z)-(3-octyl-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-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 102593401
4-[5-[6-[5-[3,5-bis[5-[2-[5-[2,5-bis(2-ethylhexyl)-3,6-dioxo-1-thiophen-2-ylpyrrolo[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]phenyl]thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 139258318
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC(CCCCCC)Cc1ccc(-c2c3cc(-c4ccc(-c5sc(-c6ccc(-c7cc8c(-c9ccc(CC(CCCCCC)CCCCCCCC)s9)c9sc(-c%10ccc(-c%11sc(-c%12ccc(C)s%12)c%12c%11C(=O)N(CC(CC)CCCC)C%12=O)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 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?
The InChIKey is YZPPTQZOYBVLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C146H192N2O4S14/c1-14-25-35-44-49-58-68-101(64-54-40-30-19-6)90-105-73-78-116(155-105)127-109-89-99(13)154-135(109)128(117-79-74-106(156-117)91-102(65-55-41-31-20-7)69-59-50-45-36-26-15-2)110-94-124(162-136(110)127)113-82-85-121(159-113)140-131-132(144(150)147(143(131)149)88-62-53-48-39-29-18-5)141(166-140)122-86-83-114(160-122)125-95-111-129(118-80-75-107(157-118)92-103(66-56-42-32-21-8)70-60-51-46-37-27-16-3)138-112(130(137(111)163-125)119-81-76-108(158-119)93-104(67-57-43-33-22-9)71-61-52-47-38-28-17-4)96-126(164-138)115-84-87-123(161-115)142-134-133(139(165-142)120-77-72-98(12)153-120)145(151)148(146(134)152)97-100(24-11)63-34-23-10/h72-87,89,94-96,100-104H,14-71,88,90-93,97H2,1-13H3.
What are the key properties of 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?
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 has a molecular weight of 2488.09 g/mol, XLogP of 53.40, 80 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164730108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).