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

C138H202N4O4S10 — CID 170253329

IUPAC4-[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
SMILESCCCCCCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCCCCCC)c(-c4cc5c(OCC(CCCCCC)CCCCCCCC)c6sc(-c7ccc(-c8ccc(-c9ccc(-c%10cc%11c(OCC(CCCCCC)CCCCCCCC)c%12sc(C)cc%12c(OCC(CCCCCC)CCCCCCCC)c%11s%10)s9)c9nsnc89)s7)cc6c(OCC(CCCCCC)CCCCCCCC)c5s4)s3)c3nsnc23)sc1C
InChIInChI=1S/C138H202N4O4S10/c1-13-23-33-43-49-51-53-55-61-71-81-107-92-121(148-102(107)12)111-85-86-112(129-128(111)141-156-142-129)122-93-108(82-72-62-56-54-52-50-44-34-24-14-2)134(151-122)125-96-116-133(146-100-106(76-66-42-32-22-10)80-70-60-48-38-28-18-6)137-115(132(138(116)154-125)145-99-105(75-65-41-31-21-9)79-69-59-47-37-27-17-5)95-124(153-137)120-90-88-118(150-120)110-84-83-109(126-127(110)140-155-139-126)117-87-89-119(149-117)123-94-114-131(144-98-104(74-64-40-30-20-8)78-68-58-46-36-26-16-4)135-113(91-101(11)147-135)130(136(114)152-123)143-97-103(73-63-39-29-19-7)77-67-57-45-35-25-15-3/h83-96,103-106H,13-82,97-100H2,1-12H3
InChIKeyDTAJONBOJZLTJK-UHFFFAOYSA-N
MW2301.83 g/mol
LogP50.88
Rot. Bonds89

About 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

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 (PubChem CID 170253329) has the molecular formula C138H202N4O4S10 and a molecular weight of 2301.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID170253329
Molecular FormulaC138H202N4O4S10
Molecular Weight2301.83 g/mol
Exact Mass2299.29
IUPAC Name4-[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
SMILESCCCCCCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCCCCCC)c(-c4cc5c(OCC(CCCCCC)CCCCCCCC)c6sc(-c7ccc(-c8ccc(-c9ccc(-c%10cc%11c(OCC(CCCCCC)CCCCCCCC)c%12sc(C)cc%12c(OCC(CCCCCC)CCCCCCCC)c%11s%10)s9)c9nsnc89)s7)cc6c(OCC(CCCCCC)CCCCCCCC)c5s4)s3)c3nsnc23)sc1C
InChIInChI=1S/C138H202N4O4S10/c1-13-23-33-43-49-51-53-55-61-71-81-107-92-121(148-102(107)12)111-85-86-112(129-128(111)141-156-142-129)122-93-108(82-72-62-56-54-52-50-44-34-24-14-2)134(151-122)125-96-116-133(146-100-106(76-66-42-32-22-10)80-70-60-48-38-28-18-6)137-115(132(138(116)154-125)145-99-105(75-65-41-31-21-9)79-69-59-47-37-27-17-5)95-124(153-137)120-90-88-118(150-120)110-84-83-109(126-127(110)140-155-139-126)117-87-89-119(149-117)123-94-114-131(144-98-104(74-64-40-30-20-8)78-68-58-46-36-26-16-4)135-113(91-101(11)147-135)130(136(114)152-123)143-97-103(73-63-39-29-19-7)77-67-57-45-35-25-15-3/h83-96,103-106H,13-82,97-100H2,1-12H3
InChIKeyDTAJONBOJZLTJK-UHFFFAOYSA-N
XLogP50.88
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds89
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002301.83
LogP ≤ 550.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(4-hexyl-5-methylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 147935099
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-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 58121547
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-[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
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
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-(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-[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
4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 118438492
4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 101486889

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCc1cc(-c2ccc(-c3cc(CCCCCCCCCCCC)c(-c4cc5c(OCC(CCCCCC)CCCCCCCC)c6sc(-c7ccc(-c8ccc(-c9ccc(-c%10cc%11c(OCC(CCCCCC)CCCCCCCC)c%12sc(C)cc%12c(OCC(CCCCCC)CCCCCCCC)c%11s%10)s9)c9nsnc89)s7)cc6c(OCC(CCCCCC)CCCCCCCC)c5s4)s3)c3nsnc23)sc1C.
What is the InChIKey of 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?
The InChIKey is DTAJONBOJZLTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C138H202N4O4S10/c1-13-23-33-43-49-51-53-55-61-71-81-107-92-121(148-102(107)12)111-85-86-112(129-128(111)141-156-142-129)122-93-108(82-72-62-56-54-52-50-44-34-24-14-2)134(151-122)125-96-116-133(146-100-106(76-66-42-32-22-10)80-70-60-48-38-28-18-6)137-115(132(138(116)154-125)145-99-105(75-65-41-31-21-9)79-69-59-47-37-27-17-5)95-124(153-137)120-90-88-118(150-120)110-84-83-109(126-127(110)140-155-139-126)117-87-89-119(149-117)123-94-114-131(144-98-104(74-64-40-30-20-8)78-68-58-46-36-26-16-4)135-113(91-101(11)147-135)130(136(114)152-123)143-97-103(73-63-39-29-19-7)77-67-57-45-35-25-15-3/h83-96,103-106H,13-82,97-100H2,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 2301.83 g/mol, XLogP of 50.88, 89 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170253329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).