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

C65H91N3O2S5 — CID 144724873

IUPAC7-[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
SMILESCCCCCCCCC(CCCCCC)COc1c2cc(C(C)(C)C)sc2c(OCC(CCCCCC)CCCCCCCC)c2cc(-c3ccc(-c4cc(C#N)c(-c5ccc(C(C)(C)C)s5)c5nsnc45)s3)sc12
InChIInChI=1S/C65H91N3O2S5/c1-11-15-19-23-25-29-33-45(31-27-21-17-13-3)43-69-60-49-40-54(52-36-35-51(71-52)48-39-47(42-66)57(59-58(48)67-75-68-59)53-37-38-55(72-53)64(5,6)7)73-62(49)61(50-41-56(65(8,9)10)74-63(50)60)70-44-46(32-28-22-18-14-4)34-30-26-24-20-16-12-2/h35-41,45-46H,11-34,43-44H2,1-10H3
InChIKeyLUUAWHJROZIZAC-UHFFFAOYSA-N
MW1106.80 g/mol
LogP23.14
Rot. Bonds33

About 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

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 (PubChem CID 144724873) has the molecular formula C65H91N3O2S5 and a molecular weight of 1106.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID144724873
Molecular FormulaC65H91N3O2S5
Molecular Weight1106.80 g/mol
Exact Mass1105.57
IUPAC Name7-[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
SMILESCCCCCCCCC(CCCCCC)COc1c2cc(C(C)(C)C)sc2c(OCC(CCCCCC)CCCCCCCC)c2cc(-c3ccc(-c4cc(C#N)c(-c5ccc(C(C)(C)C)s5)c5nsnc45)s3)sc12
InChIInChI=1S/C65H91N3O2S5/c1-11-15-19-23-25-29-33-45(31-27-21-17-13-3)43-69-60-49-40-54(52-36-35-51(71-52)48-39-47(42-66)57(59-58(48)67-75-68-59)53-37-38-55(72-53)64(5,6)7)73-62(49)61(50-41-56(65(8,9)10)74-63(50)60)70-44-46(32-28-22-18-14-4)34-30-26-24-20-16-12-2/h35-41,45-46H,11-34,43-44H2,1-10H3
InChIKeyLUUAWHJROZIZAC-UHFFFAOYSA-N
XLogP23.14
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.80
LogP ≤ 523.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-[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
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-tert-butylthiophen-2-yl)-4-(2-decyldodecyl)thiophen-2-yl]-7-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 167089214
7-[5-(5-tert-butylthiophen-2-yl)-4-(2-heptyldecyl)thiophen-2-yl]-4-[5-(5-tert-butylthiophen-2-yl)-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 166957090
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
4-[5-[8-[5-(4-cyano-3-octoxyphenyl)thiophen-2-yl]-5,7-dihydro-[1,2,5]thiadiazolo[3,4-f][2,1,3]benzothiadiazol-4-yl]thiophen-2-yl]-2-octoxybenzonitrile
CID 137167433
4,7-bis(5-tert-butyl-4-dodecylthiophen-2-yl)-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole
CID 153302180
4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole
CID 122604720
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
3-[5-[2-tert-butyl-4,8-bis[3-(2-ethylhexoxy)phenyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-1-(5-tert-butylthiophen-2-yl)-5,7-bis(2-ethylhexyl)thieno[3,4-f][2]benzothiole-4,8-dione
CID 139501103
4,7-bis(5-bromothiophen-2-yl)-N-octyl-2,1,3-benzothiadiazol-5-amine
CID 132938996

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC(CCCCCC)COc1c2cc(C(C)(C)C)sc2c(OCC(CCCCCC)CCCCCCCC)c2cc(-c3ccc(-c4cc(C#N)c(-c5ccc(C(C)(C)C)s5)c5nsnc45)s3)sc12.
What is the InChIKey of 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?
The InChIKey is LUUAWHJROZIZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H91N3O2S5/c1-11-15-19-23-25-29-33-45(31-27-21-17-13-3)43-69-60-49-40-54(52-36-35-51(71-52)48-39-47(42-66)57(59-58(48)67-75-68-59)53-37-38-55(72-53)64(5,6)7)73-62(49)61(50-41-56(65(8,9)10)74-63(50)60)70-44-46(32-28-22-18-14-4)34-30-26-24-20-16-12-2/h35-41,45-46H,11-34,43-44H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 1106.80 g/mol, XLogP of 23.14, 33 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144724873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).