2-bromo-5-(5-bromo-4-tetradecylthiophen-2-yl)-3-tetradecylthiophene

C36H60Br2S2 — CID 67025022

IUPAC2-bromo-5-(5-bromo-4-tetradecylthiophen-2-yl)-3-tetradecylthiophene
SMILESCCCCCCCCCCCCCCc1cc(-c2cc(CCCCCCCCCCCCCC)c(Br)s2)sc1Br
InChIInChI=1S/C36H60Br2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-29-33(39-35(31)37)34-30-32(36(38)40-34)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3
InChIKeyYWKJVWGQFAPEDZ-UHFFFAOYSA-N
MW716.82 g/mol
LogP15.49
Rot. Bonds27

About 2-bromo-5-(5-bromo-4-tetradecylthiophen-2-yl)-3-tetradecylthiophene

2-bromo-5-(5-bromo-4-tetradecylthiophen-2-yl)-3-tetradecylthiophene (PubChem CID 67025022) has the molecular formula C36H60Br2S2 and a molecular weight of 716.82 g/mol. Its IUPAC name is 2-bromo-5-(5-bromo-4-tetradecylthiophen-2-yl)-3-tetradecylthiophene.

Molecular Properties

Compound Name2-bromo-5-(5-bromo-4-tetradecylthiophen-2-yl)-3-tetradecylthiophene
PubChem CID67025022
Molecular FormulaC36H60Br2S2
Molecular Weight716.82 g/mol
Exact Mass714.25
IUPAC Name2-bromo-5-(5-bromo-4-tetradecylthiophen-2-yl)-3-tetradecylthiophene
SMILESCCCCCCCCCCCCCCc1cc(-c2cc(CCCCCCCCCCCCCC)c(Br)s2)sc1Br
InChIInChI=1S/C36H60Br2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-29-33(39-35(31)37)34-30-32(36(38)40-34)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3
InChIKeyYWKJVWGQFAPEDZ-UHFFFAOYSA-N
XLogP15.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.82
LogP ≤ 515.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromo-5-(5-bromo-4-tetradecylthiophen-2-yl)-3-tetradecylthiophene?
The IUPAC name of 2-bromo-5-(5-bromo-4-tetradecylthiophen-2-yl)-3-tetradecylthiophene (CID 67025022) is 2-bromo-5-(5-bromo-4-tetradecylthiophen-2-yl)-3-tetradecylthiophene.
What is the SMILES notation for 2-bromo-5-(5-bromo-4-tetradecylthiophen-2-yl)-3-tetradecylthiophene?
The canonical SMILES for 2-bromo-5-(5-bromo-4-tetradecylthiophen-2-yl)-3-tetradecylthiophene is CCCCCCCCCCCCCCc1cc(-c2cc(CCCCCCCCCCCCCC)c(Br)s2)sc1Br.
What is the InChIKey of 2-bromo-5-(5-bromo-4-tetradecylthiophen-2-yl)-3-tetradecylthiophene?
The InChIKey is YWKJVWGQFAPEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60Br2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-29-33(39-35(31)37)34-30-32(36(38)40-34)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h29-30H,3-28H2,1-2H3.
What are the key properties of 2-bromo-5-(5-bromo-4-tetradecylthiophen-2-yl)-3-tetradecylthiophene?
2-bromo-5-(5-bromo-4-tetradecylthiophen-2-yl)-3-tetradecylthiophene has a molecular weight of 716.82 g/mol, XLogP of 15.49, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(5-bromo-4-tetradecylthiophen-2-yl)-3-tetradecylthiophene is sourced from PubChem (CID 67025022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).