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

C150H222F4N4O4S10 — CID 170253529

IUPAC4-[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
SMILESCCCCCCCCCCCCc1cc(-c2c(F)c(F)c(-c3cc(CCCCCCCCCCCC)c(-c4cc5c(OCC(CCCCCC)CCCCCCCC)c6sc(-c7sc(-c8c(F)c(F)c(-c9ccc(-c%10cc%11c(OCC(CCCCCC)CCCCCCCC)c%12sc(C)cc%12c(OCC(CCCCCC)CCCCCCCC)c%11s%10)s9)c9nsnc89)cc7CCCCCCCCCCCC)cc6c(OCC(CCCCCC)CCCCCCCC)c5s4)s3)c3nsnc23)sc1C
InChIInChI=1S/C150H222F4N4O4S10/c1-14-25-36-47-54-57-60-63-70-81-92-114-98-124(164-109(114)13)130-134(152)136(154)132(140-138(130)156-172-158-140)126-100-116(94-83-72-65-62-59-56-49-38-27-16-3)146(168-126)128-103-120-144(162-107-113(87-76-46-35-24-11)91-80-69-53-42-31-20-7)149-119(143(150(120)170-128)161-106-112(86-75-45-34-23-10)90-79-68-52-41-30-19-6)102-127(169-149)145-115(93-82-71-64-61-58-55-48-37-26-15-2)99-125(167-145)131-135(153)133(151)129(137-139(131)157-171-155-137)122-96-95-121(165-122)123-101-118-142(160-105-111(85-74-44-33-22-9)89-78-67-51-40-29-18-5)147-117(97-108(12)163-147)141(148(118)166-123)159-104-110(84-73-43-32-21-8)88-77-66-50-39-28-17-4/h95-103,110-113H,14-94,104-107H2,1-13H3
InChIKeyGHMAVDGFRROOPD-UHFFFAOYSA-N
MW2542.11 g/mol
LogP55.90
Rot. Bonds100

About 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

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 (PubChem CID 170253529) has the molecular formula C150H222F4N4O4S10 and a molecular weight of 2542.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID170253529
Molecular FormulaC150H222F4N4O4S10
Molecular Weight2542.11 g/mol
Exact Mass2539.44
IUPAC Name4-[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
SMILESCCCCCCCCCCCCc1cc(-c2c(F)c(F)c(-c3cc(CCCCCCCCCCCC)c(-c4cc5c(OCC(CCCCCC)CCCCCCCC)c6sc(-c7sc(-c8c(F)c(F)c(-c9ccc(-c%10cc%11c(OCC(CCCCCC)CCCCCCCC)c%12sc(C)cc%12c(OCC(CCCCCC)CCCCCCCC)c%11s%10)s9)c9nsnc89)cc7CCCCCCCCCCCC)cc6c(OCC(CCCCCC)CCCCCCCC)c5s4)s3)c3nsnc23)sc1C
InChIInChI=1S/C150H222F4N4O4S10/c1-14-25-36-47-54-57-60-63-70-81-92-114-98-124(164-109(114)13)130-134(152)136(154)132(140-138(130)156-172-158-140)126-100-116(94-83-72-65-62-59-56-49-38-27-16-3)146(168-126)128-103-120-144(162-107-113(87-76-46-35-24-11)91-80-69-53-42-31-20-7)149-119(143(150(120)170-128)161-106-112(86-75-45-34-23-10)90-79-68-52-41-30-19-6)102-127(169-149)145-115(93-82-71-64-61-58-55-48-37-26-15-2)99-125(167-145)131-135(153)133(151)129(137-139(131)157-171-155-137)122-96-95-121(165-122)123-101-118-142(160-105-111(85-74-44-33-22-9)89-78-67-51-40-29-18-5)147-117(97-108(12)163-147)141(148(118)166-123)159-104-110(84-73-43-32-21-8)88-77-66-50-39-28-17-4/h95-103,110-113H,14-94,104-107H2,1-13H3
InChIKeyGHMAVDGFRROOPD-UHFFFAOYSA-N
XLogP55.90
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds100
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002542.11
LogP ≤ 555.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 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

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-[5-[5-[5,6-difluoro-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-7-[5-[5-[5-dodecoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-dodecylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 134195839
4-[5-[5-[5-[5,6-difluoro-7-[4-(2-hexyldecyl)-5-[4-(2-hexylnonyl)-5-methylthiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3-(2-hexyldecyl)thiophen-2-yl]-3-(2-hexylnonyl)thiophen-2-yl]thiophen-2-yl]-5,6-difluoro-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 134165239
5,6-difluoro-7-[4-(2-heptylundecyl)-5-methylthiophen-2-yl]-4-[4-(2-heptylundecyl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 121339351
4-[5-[5-[5-[5,6-difluoro-4-[5-[5-[5-hexoxy-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-3-(2-methyldodecyl)thiophen-2-yl]thiophen-2-yl]-4-(2-ethylhexyl)thiophen-2-yl]-7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 134195822
5,6-difluoro-4-[5-[4-fluoro-5-(5-methylthiophen-2-yl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-7-[5-methyl-4-(2-octyldodecyl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 153483749
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
7-[5-[6-[5-[8-[5-[4,8-bis(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]quinoxalin-5-yl]thiophen-2-yl]-4,8-bis(2-ethylhexoxy)thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5-dodecoxy-6-methyl-4-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 121370073
4,7-bis[5-(5-bromo-4-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 88879922
5,6-didodecoxy-4-[5-[3-(2-ethylhexyl)-5-[7-[4-(2-ethylhexyl)-5-methylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4-fluorothiophen-2-yl]-7-(4-fluoro-5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 134195810
7-[5-[2-tert-butyl-4,8-bis(2-hexyldecoxy)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,1,3-benzothiadiazole-5-carbonitrile
CID 144724873
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCc1cc(-c2c(F)c(F)c(-c3cc(CCCCCCCCCCCC)c(-c4cc5c(OCC(CCCCCC)CCCCCCCC)c6sc(-c7sc(-c8c(F)c(F)c(-c9ccc(-c%10cc%11c(OCC(CCCCCC)CCCCCCCC)c%12sc(C)cc%12c(OCC(CCCCCC)CCCCCCCC)c%11s%10)s9)c9nsnc89)cc7CCCCCCCCCCCC)cc6c(OCC(CCCCCC)CCCCCCCC)c5s4)s3)c3nsnc23)sc1C.
What is the InChIKey of 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?
The InChIKey is GHMAVDGFRROOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C150H222F4N4O4S10/c1-14-25-36-47-54-57-60-63-70-81-92-114-98-124(164-109(114)13)130-134(152)136(154)132(140-138(130)156-172-158-140)126-100-116(94-83-72-65-62-59-56-49-38-27-16-3)146(168-126)128-103-120-144(162-107-113(87-76-46-35-24-11)91-80-69-53-42-31-20-7)149-119(143(150(120)170-128)161-106-112(86-75-45-34-23-10)90-79-68-52-41-30-19-6)102-127(169-149)145-115(93-82-71-64-61-58-55-48-37-26-15-2)99-125(167-145)131-135(153)133(151)129(137-139(131)157-171-155-137)122-96-95-121(165-122)123-101-118-142(160-105-111(85-74-44-33-22-9)89-78-67-51-40-29-18-5)147-117(97-108(12)163-147)141(148(118)166-123)159-104-110(84-73-43-32-21-8)88-77-66-50-39-28-17-4/h95-103,110-113H,14-94,104-107H2,1-13H3.
What are the key properties of 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?
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 has a molecular weight of 2542.11 g/mol, XLogP of 55.90, 100 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170253529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).