bis(3-icosylthiophene);1,3-thiazole

C51H91NS3 — CID 174774056

IUPACbis(3-icosylthiophene);1,3-thiazole
SMILESCCCCCCCCCCCCCCCCCCCCc1ccsc1.CCCCCCCCCCCCCCCCCCCCc1ccsc1.c1cscn1
InChIInChI=1S/2C24H44S.C3H3NS/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-22-25-23-24;1-2-5-3-4-1/h2*21-23H,2-20H2,1H3;1-3H
InChIKeyYSYWDFNHEWZOGY-UHFFFAOYSA-N
MW814.50 g/mol
LogP19.81
Rot. Bonds38

About bis(3-icosylthiophene);1,3-thiazole

bis(3-icosylthiophene);1,3-thiazole (PubChem CID 174774056) has the molecular formula C51H91NS3 and a molecular weight of 814.50 g/mol. Its IUPAC name is bis(3-icosylthiophene);1,3-thiazole.

Molecular Properties

Compound Namebis(3-icosylthiophene);1,3-thiazole
PubChem CID174774056
Molecular FormulaC51H91NS3
Molecular Weight814.50 g/mol
Exact Mass813.63
IUPAC Namebis(3-icosylthiophene);1,3-thiazole
SMILESCCCCCCCCCCCCCCCCCCCCc1ccsc1.CCCCCCCCCCCCCCCCCCCCc1ccsc1.c1cscn1
InChIInChI=1S/2C24H44S.C3H3NS/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-22-25-23-24;1-2-5-3-4-1/h2*21-23H,2-20H2,1H3;1-3H
InChIKeyYSYWDFNHEWZOGY-UHFFFAOYSA-N
XLogP19.81
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.50
LogP ≤ 519.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-thiophen-3-ylnonan-3-amine
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azane;3-propylthiophene
CID 174446539
12-thiophen-3-yldodecan-1-ol
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12-thiophen-3-yldodecane-1-thiol
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3-(6,6-dimethylheptyl)thiophene
CID 174801737
N-(2-thiophen-3-ylethyl)butan-1-amine
CID 60751767
azane;3-(6,6-dimethylheptyl)thiophene
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3-phenylpropan-1-ol;sulfane;1,3-thiazole
CID 174985501

Frequently Asked Questions

What is the IUPAC name of bis(3-icosylthiophene);1,3-thiazole?
The IUPAC name of bis(3-icosylthiophene);1,3-thiazole (CID 174774056) is bis(3-icosylthiophene);1,3-thiazole.
What is the SMILES notation for bis(3-icosylthiophene);1,3-thiazole?
The canonical SMILES for bis(3-icosylthiophene);1,3-thiazole is CCCCCCCCCCCCCCCCCCCCc1ccsc1.CCCCCCCCCCCCCCCCCCCCc1ccsc1.c1cscn1.
What is the InChIKey of bis(3-icosylthiophene);1,3-thiazole?
The InChIKey is YSYWDFNHEWZOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H44S.C3H3NS/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-22-25-23-24;1-2-5-3-4-1/h2*21-23H,2-20H2,1H3;1-3H.
What are the key properties of bis(3-icosylthiophene);1,3-thiazole?
bis(3-icosylthiophene);1,3-thiazole has a molecular weight of 814.50 g/mol, XLogP of 19.81, 38 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-icosylthiophene);1,3-thiazole is sourced from PubChem (CID 174774056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).