2,7-dibromo-4,5-dioctyl-1-benzothiophene

C24H36Br2S — CID 141421142

IUPAC2,7-dibromo-4,5-dioctyl-1-benzothiophene
SMILESCCCCCCCCc1cc(Br)c2sc(Br)cc2c1CCCCCCCC
InChIInChI=1S/C24H36Br2S/c1-3-5-7-9-11-13-15-19-17-22(25)24-21(18-23(26)27-24)20(19)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyPXRQLIWLDUOMIM-UHFFFAOYSA-N
MW516.43 g/mol
LogP10.23
Rot. Bonds14

About 2,7-dibromo-4,5-dioctyl-1-benzothiophene

2,7-dibromo-4,5-dioctyl-1-benzothiophene (PubChem CID 141421142) has the molecular formula C24H36Br2S and a molecular weight of 516.43 g/mol. Its IUPAC name is 2,7-dibromo-4,5-dioctyl-1-benzothiophene.

Molecular Properties

Compound Name2,7-dibromo-4,5-dioctyl-1-benzothiophene
PubChem CID141421142
Molecular FormulaC24H36Br2S
Molecular Weight516.43 g/mol
Exact Mass514.09
IUPAC Name2,7-dibromo-4,5-dioctyl-1-benzothiophene
SMILESCCCCCCCCc1cc(Br)c2sc(Br)cc2c1CCCCCCCC
InChIInChI=1S/C24H36Br2S/c1-3-5-7-9-11-13-15-19-17-22(25)24-21(18-23(26)27-24)20(19)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyPXRQLIWLDUOMIM-UHFFFAOYSA-N
XLogP10.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.43
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-dibromo-4,8-didecylthieno[2,3-f][1]benzothiole
CID 68810648
5-bromo-3-hexyl-2-methylthiophene
CID 58352067
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene
CID 86180196
2,3,6,7,9,10-hexaheptylanthracene
CID 14089080
3,4,9,10-tetradodecylpicene
CID 58426518
2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine
CID 122229494
(4,8-dioctyl-2-trimethylstannylthieno[3,2-f][1]benzothiol-6-yl)-trimethylstannane
CID 66653400
2,3,4,5-tetradodecylphenol
CID 21465809
5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene
CID 58084268
2,5-dibromo-3,4-didecylthiophene
CID 59856343
4,14-dibromo-8,10-bis(5-octylthiophen-2-yl)-3,9,15-trithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2(6),4,7,10,13-hexaene
CID 132597213

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-4,5-dioctyl-1-benzothiophene?
The IUPAC name of 2,7-dibromo-4,5-dioctyl-1-benzothiophene (CID 141421142) is 2,7-dibromo-4,5-dioctyl-1-benzothiophene.
What is the SMILES notation for 2,7-dibromo-4,5-dioctyl-1-benzothiophene?
The canonical SMILES for 2,7-dibromo-4,5-dioctyl-1-benzothiophene is CCCCCCCCc1cc(Br)c2sc(Br)cc2c1CCCCCCCC.
What is the InChIKey of 2,7-dibromo-4,5-dioctyl-1-benzothiophene?
The InChIKey is PXRQLIWLDUOMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36Br2S/c1-3-5-7-9-11-13-15-19-17-22(25)24-21(18-23(26)27-24)20(19)16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of 2,7-dibromo-4,5-dioctyl-1-benzothiophene?
2,7-dibromo-4,5-dioctyl-1-benzothiophene has a molecular weight of 516.43 g/mol, XLogP of 10.23, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-4,5-dioctyl-1-benzothiophene is sourced from PubChem (CID 141421142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).