4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole

C54H88N2O2S3 — CID 89485428

IUPAC4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCCCOc1c(OCCCCCCCCCCCCCC)c(-c2cc(CCCCCC)cs2)c2nsnc2c1-c1cc(CCCCCC)cs1
InChIInChI=1S/C54H88N2O2S3/c1-5-9-13-17-19-21-23-25-27-29-31-35-39-57-53-49(47-41-45(43-59-47)37-33-15-11-7-3)51-52(56-61-55-51)50(48-42-46(44-60-48)38-34-16-12-8-4)54(53)58-40-36-32-30-28-26-24-22-20-18-14-10-6-2/h41-44H,5-40H2,1-4H3
InChIKeyYMFYLLFXBGKRQW-UHFFFAOYSA-N
MW893.51 g/mol
LogP19.55
Rot. Bonds40

About 4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole

4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole (PubChem CID 89485428) has the molecular formula C54H88N2O2S3 and a molecular weight of 893.51 g/mol. Its IUPAC name is 4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole
PubChem CID89485428
Molecular FormulaC54H88N2O2S3
Molecular Weight893.51 g/mol
Exact Mass892.60
IUPAC Name4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole
SMILESCCCCCCCCCCCCCCOc1c(OCCCCCCCCCCCCCC)c(-c2cc(CCCCCC)cs2)c2nsnc2c1-c1cc(CCCCCC)cs1
InChIInChI=1S/C54H88N2O2S3/c1-5-9-13-17-19-21-23-25-27-29-31-35-39-57-53-49(47-41-45(43-59-47)37-33-15-11-7-3)51-52(56-61-55-51)50(48-42-46(44-60-48)38-34-16-12-8-4)54(53)58-40-36-32-30-28-26-24-22-20-18-14-10-6-2/h41-44H,5-40H2,1-4H3
InChIKeyYMFYLLFXBGKRQW-UHFFFAOYSA-N
XLogP19.55
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.51
LogP ≤ 519.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole with MolForge

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Related Compounds

4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole
CID 102306399
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
4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole
CID 102585362
4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 58323952
5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole
CID 102412162
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
4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 118438492
4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 102292409
4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene
CID 101038762
4-hexyl-2-(4-methylphenyl)thiophene
CID 102312853
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

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole (CID 89485428) is 4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole is CCCCCCCCCCCCCCOc1c(OCCCCCCCCCCCCCC)c(-c2cc(CCCCCC)cs2)c2nsnc2c1-c1cc(CCCCCC)cs1.
What is the InChIKey of 4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole?
The InChIKey is YMFYLLFXBGKRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H88N2O2S3/c1-5-9-13-17-19-21-23-25-27-29-31-35-39-57-53-49(47-41-45(43-59-47)37-33-15-11-7-3)51-52(56-61-55-51)50(48-42-46(44-60-48)38-34-16-12-8-4)54(53)58-40-36-32-30-28-26-24-22-20-18-14-10-6-2/h41-44H,5-40H2,1-4H3.
What are the key properties of 4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole?
4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole has a molecular weight of 893.51 g/mol, XLogP of 19.55, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole is sourced from PubChem (CID 89485428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).