2,5-bis[3-octoxy-5-(3-octylthiophen-2-yl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole

C52H74N2O2S6 — CID 87304034

IUPAC2,5-bis[3-octoxy-5-(3-octylthiophen-2-yl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCCCOc1cc(-c2sccc2CCCCCCCC)sc1-c1nc2sc(-c3sc(-c4sccc4CCCCCCCC)cc3OCCCCCCCC)nc2s1
InChIInChI=1S/C52H74N2O2S6/c1-5-9-13-17-21-25-29-39-31-35-57-45(39)43-37-41(55-33-27-23-19-15-11-7-3)47(59-43)49-53-51-52(61-49)54-50(62-51)48-42(56-34-28-24-20-16-12-8-4)38-44(60-48)46-40(32-36-58-46)30-26-22-18-14-10-6-2/h31-32,35-38H,5-30,33-34H2,1-4H3
InChIKeyXXBMSOFBCWDVIF-UHFFFAOYSA-N
MW951.58 g/mol
LogP19.95
Rot. Bonds34

About 2,5-bis[3-octoxy-5-(3-octylthiophen-2-yl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole

2,5-bis[3-octoxy-5-(3-octylthiophen-2-yl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 87304034) has the molecular formula C52H74N2O2S6 and a molecular weight of 951.58 g/mol. Its IUPAC name is 2,5-bis[3-octoxy-5-(3-octylthiophen-2-yl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name2,5-bis[3-octoxy-5-(3-octylthiophen-2-yl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
PubChem CID87304034
Molecular FormulaC52H74N2O2S6
Molecular Weight951.58 g/mol
Exact Mass950.41
IUPAC Name2,5-bis[3-octoxy-5-(3-octylthiophen-2-yl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCCCCCCCOc1cc(-c2sccc2CCCCCCCC)sc1-c1nc2sc(-c3sc(-c4sccc4CCCCCCCC)cc3OCCCCCCCC)nc2s1
InChIInChI=1S/C52H74N2O2S6/c1-5-9-13-17-21-25-29-39-31-35-57-45(39)43-37-41(55-33-27-23-19-15-11-7-3)47(59-43)49-53-51-52(61-49)54-50(62-51)48-42(56-34-28-24-20-16-12-8-4)38-44(60-48)46-40(32-36-58-46)30-26-22-18-14-10-6-2/h31-32,35-38H,5-30,33-34H2,1-4H3
InChIKeyXXBMSOFBCWDVIF-UHFFFAOYSA-N
XLogP19.95
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.58
LogP ≤ 519.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[3-octoxy-5-(3-octylthiophen-2-yl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The IUPAC name of 2,5-bis[3-octoxy-5-(3-octylthiophen-2-yl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 87304034) is 2,5-bis[3-octoxy-5-(3-octylthiophen-2-yl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole.
What is the SMILES notation for 2,5-bis[3-octoxy-5-(3-octylthiophen-2-yl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The canonical SMILES for 2,5-bis[3-octoxy-5-(3-octylthiophen-2-yl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole is CCCCCCCCOc1cc(-c2sccc2CCCCCCCC)sc1-c1nc2sc(-c3sc(-c4sccc4CCCCCCCC)cc3OCCCCCCCC)nc2s1.
What is the InChIKey of 2,5-bis[3-octoxy-5-(3-octylthiophen-2-yl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
The InChIKey is XXBMSOFBCWDVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H74N2O2S6/c1-5-9-13-17-21-25-29-39-31-35-57-45(39)43-37-41(55-33-27-23-19-15-11-7-3)47(59-43)49-53-51-52(61-49)54-50(62-51)48-42(56-34-28-24-20-16-12-8-4)38-44(60-48)46-40(32-36-58-46)30-26-22-18-14-10-6-2/h31-32,35-38H,5-30,33-34H2,1-4H3.
What are the key properties of 2,5-bis[3-octoxy-5-(3-octylthiophen-2-yl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole?
2,5-bis[3-octoxy-5-(3-octylthiophen-2-yl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 951.58 g/mol, XLogP of 19.95, 34 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[3-octoxy-5-(3-octylthiophen-2-yl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 87304034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).