2-bromo-3-(5-bromo-4-hexylthiophen-2-yl)-5-iodothiophene

C14H15Br2IS2 — CID 132549369

IUPAC2-bromo-3-(5-bromo-4-hexylthiophen-2-yl)-5-iodothiophene
SMILESCCCCCCc1cc(-c2cc(I)sc2Br)sc1Br
InChIInChI=1S/C14H15Br2IS2/c1-2-3-4-5-6-9-7-11(18-13(9)15)10-8-12(17)19-14(10)16/h7-8H,2-6H2,1H3
InChIKeyOVYYUDQLUYPIFN-UHFFFAOYSA-N
MW534.12 g/mol
LogP7.73
Rot. Bonds6

About 2-bromo-3-(5-bromo-4-hexylthiophen-2-yl)-5-iodothiophene

2-bromo-3-(5-bromo-4-hexylthiophen-2-yl)-5-iodothiophene (PubChem CID 132549369) has the molecular formula C14H15Br2IS2 and a molecular weight of 534.12 g/mol. Its IUPAC name is 2-bromo-3-(5-bromo-4-hexylthiophen-2-yl)-5-iodothiophene.

Molecular Properties

Compound Name2-bromo-3-(5-bromo-4-hexylthiophen-2-yl)-5-iodothiophene
PubChem CID132549369
Molecular FormulaC14H15Br2IS2
Molecular Weight534.12 g/mol
Exact Mass531.80
IUPAC Name2-bromo-3-(5-bromo-4-hexylthiophen-2-yl)-5-iodothiophene
SMILESCCCCCCc1cc(-c2cc(I)sc2Br)sc1Br
InChIInChI=1S/C14H15Br2IS2/c1-2-3-4-5-6-9-7-11(18-13(9)15)10-8-12(17)19-14(10)16/h7-8H,2-6H2,1H3
InChIKeyOVYYUDQLUYPIFN-UHFFFAOYSA-N
XLogP7.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.12
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene
CID 141251586
2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene
CID 102588392
4,6-bis(5-bromo-4-hexylthiophen-2-yl)pyrimidine-2-carbonitrile
CID 132601077
[4-(5-bromo-4-hexylthiophen-2-yl)phenyl]-trimethoxysilane
CID 59244133
2-bromo-3-dodecyl-5-(3-phenylthiophen-2-yl)thiophene
CID 11027364
4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
CID 87158309
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CID 90407301
5-(5-bromo-4-icosylthiophen-2-yl)-7-(5-bromo-4-methylthiophen-2-yl)-2,3-di(icosyl)thieno[3,4-b]pyrazine
CID 89349036
5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline
CID 102130923
2-bromo-5-[3-(5-bromo-4-hexylthiophen-2-yl)-5,5-dihexylbenzo[b][1]benzosilol-7-yl]-3-methylthiophene
CID 123709589
4,7-bis[5-(5-bromo-4-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 88879922
5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene
CID 86180196

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(5-bromo-4-hexylthiophen-2-yl)-5-iodothiophene?
The IUPAC name of 2-bromo-3-(5-bromo-4-hexylthiophen-2-yl)-5-iodothiophene (CID 132549369) is 2-bromo-3-(5-bromo-4-hexylthiophen-2-yl)-5-iodothiophene.
What is the SMILES notation for 2-bromo-3-(5-bromo-4-hexylthiophen-2-yl)-5-iodothiophene?
The canonical SMILES for 2-bromo-3-(5-bromo-4-hexylthiophen-2-yl)-5-iodothiophene is CCCCCCc1cc(-c2cc(I)sc2Br)sc1Br.
What is the InChIKey of 2-bromo-3-(5-bromo-4-hexylthiophen-2-yl)-5-iodothiophene?
The InChIKey is OVYYUDQLUYPIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Br2IS2/c1-2-3-4-5-6-9-7-11(18-13(9)15)10-8-12(17)19-14(10)16/h7-8H,2-6H2,1H3.
What are the key properties of 2-bromo-3-(5-bromo-4-hexylthiophen-2-yl)-5-iodothiophene?
2-bromo-3-(5-bromo-4-hexylthiophen-2-yl)-5-iodothiophene has a molecular weight of 534.12 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(5-bromo-4-hexylthiophen-2-yl)-5-iodothiophene is sourced from PubChem (CID 132549369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).