4-[5-[4,8-didodecyl-6-[5-[6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

C111H152N4O3S10 — CID 118028929

IUPAC4-[5-[4,8-didodecyl-6-[5-[6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCc1c2cc(-c3ccc(-c4c(OCCCCCCCC)c(OCCCCCCCC)c(-c5ccc(-c6ccc(CCCCCCCC)s6)s5)c5nsnc45)s3)sc2c(CCCCCCCCCCCC)c2cc(-c3ccc(-c4c(C)c(OCCCCCCCC)c(-c5ccc(-c6ccc(CCCCCCCC)s6)s5)c5nsnc45)s3)sc12
InChIInChI=1S/C111H152N4O3S10/c1-9-16-23-30-37-39-41-43-47-54-61-83-85-78-97(91-69-71-93(123-91)99-80(8)107(116-75-56-49-34-27-20-13-5)100(104-103(99)112-127-113-104)94-72-67-89(121-94)87-65-63-81(119-87)59-52-45-32-25-18-11-3)125-110(85)84(62-55-48-44-42-40-38-31-24-17-10-2)86-79-98(126-111(83)86)92-70-74-96(124-92)102-106-105(114-128-115-106)101(95-73-68-90(122-95)88-66-64-82(120-88)60-53-46-33-26-19-12-4)108(117-76-57-50-35-28-21-14-6)109(102)118-77-58-51-36-29-22-15-7/h63-74,78-79H,9-62,75-77H2,1-8H3
InChIKeyPRTCECFDJBAVKY-UHFFFAOYSA-N
MW1911.13 g/mol
LogP41.09
Rot. Bonds68

About 4-[5-[4,8-didodecyl-6-[5-[6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole

4-[5-[4,8-didodecyl-6-[5-[6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 118028929) has the molecular formula C111H152N4O3S10 and a molecular weight of 1911.13 g/mol. Its IUPAC name is 4-[5-[4,8-didodecyl-6-[5-[6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[5-[4,8-didodecyl-6-[5-[6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID118028929
Molecular FormulaC111H152N4O3S10
Molecular Weight1911.13 g/mol
Exact Mass1908.91
IUPAC Name4-[5-[4,8-didodecyl-6-[5-[6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCc1c2cc(-c3ccc(-c4c(OCCCCCCCC)c(OCCCCCCCC)c(-c5ccc(-c6ccc(CCCCCCCC)s6)s5)c5nsnc45)s3)sc2c(CCCCCCCCCCCC)c2cc(-c3ccc(-c4c(C)c(OCCCCCCCC)c(-c5ccc(-c6ccc(CCCCCCCC)s6)s5)c5nsnc45)s3)sc12
InChIInChI=1S/C111H152N4O3S10/c1-9-16-23-30-37-39-41-43-47-54-61-83-85-78-97(91-69-71-93(123-91)99-80(8)107(116-75-56-49-34-27-20-13-5)100(104-103(99)112-127-113-104)94-72-67-89(121-94)87-65-63-81(119-87)59-52-45-32-25-18-11-3)125-110(85)84(62-55-48-44-42-40-38-31-24-17-10-2)86-79-98(126-111(83)86)92-70-74-96(124-92)102-106-105(114-128-115-106)101(95-73-68-90(122-95)88-66-64-82(120-88)60-53-46-33-26-19-12-4)108(117-76-57-50-35-28-21-14-6)109(102)118-77-58-51-36-29-22-15-7/h63-74,78-79H,9-62,75-77H2,1-8H3
InChIKeyPRTCECFDJBAVKY-UHFFFAOYSA-N
XLogP41.09
TPSA79.25 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds68
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001911.13
LogP ≤ 541.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[5-[4,8-didodecyl-6-[5-[6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Related Compounds

7-(5-bromothiophen-2-yl)-6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 118028927
4-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)-7-[5-(5,6-dioctoxy-7-phenyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazole
CID 170253364
4-[5-[4,8-didodecyl-2-(6-methyl-5-octoxy-4-phenyl-2,1,3-benzothiadiazol-7-yl)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-8-[5-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)thiophen-2-yl]-6-methylpyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione
CID 121369682
didodecyl 2-[5-[6-methyl-5-octoxy-4-(5-phenylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate
CID 135208845
4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 122387489
5-dodecoxy-4-[5-[4-[5-(6-dodecoxy-5,7-dimethyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-2,5-difluorophenyl]thiophen-2-yl]-6-methyl-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 161266612
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-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-7-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 102170175
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
5,6-didodecyl-7-methyl-4-[5-[2-(5-methylthiophen-2-yl)thieno[3,2-b]thiophen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 59638615
4,9-bis(5-dodecylthiophen-2-yl)-3,10-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),4,7(11),8,12,14,16,18-nonaene
CID 102291101
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4,8-didodecyl-6-[5-[6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4-[5-[4,8-didodecyl-6-[5-[6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole (CID 118028929) is 4-[5-[4,8-didodecyl-6-[5-[6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[5-[4,8-didodecyl-6-[5-[6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[5-[4,8-didodecyl-6-[5-[6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCCCCCCCCCc1c2cc(-c3ccc(-c4c(OCCCCCCCC)c(OCCCCCCCC)c(-c5ccc(-c6ccc(CCCCCCCC)s6)s5)c5nsnc45)s3)sc2c(CCCCCCCCCCCC)c2cc(-c3ccc(-c4c(C)c(OCCCCCCCC)c(-c5ccc(-c6ccc(CCCCCCCC)s6)s5)c5nsnc45)s3)sc12.
What is the InChIKey of 4-[5-[4,8-didodecyl-6-[5-[6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is PRTCECFDJBAVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H152N4O3S10/c1-9-16-23-30-37-39-41-43-47-54-61-83-85-78-97(91-69-71-93(123-91)99-80(8)107(116-75-56-49-34-27-20-13-5)100(104-103(99)112-127-113-104)94-72-67-89(121-94)87-65-63-81(119-87)59-52-45-32-25-18-11-3)125-110(85)84(62-55-48-44-42-40-38-31-24-17-10-2)86-79-98(126-111(83)86)92-70-74-96(124-92)102-106-105(114-128-115-106)101(95-73-68-90(122-95)88-66-64-82(120-88)60-53-46-33-26-19-12-4)108(117-76-57-50-35-28-21-14-6)109(102)118-77-58-51-36-29-22-15-7/h63-74,78-79H,9-62,75-77H2,1-8H3.
What are the key properties of 4-[5-[4,8-didodecyl-6-[5-[6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole?
4-[5-[4,8-didodecyl-6-[5-[6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1911.13 g/mol, XLogP of 41.09, 68 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4,8-didodecyl-6-[5-[6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 118028929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).