2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine

C33H42Br3N3S3 — CID 122229494

IUPAC2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine
SMILESCCCCCCc1cc(Br)sc1-c1nc(-c2sc(Br)cc2CCCCCC)nc(-c2sc(Br)cc2CCCCCC)n1
InChIInChI=1S/C33H42Br3N3S3/c1-4-7-10-13-16-22-19-25(34)40-28(22)31-37-32(29-23(20-26(35)41-29)17-14-11-8-5-2)39-33(38-31)30-24(21-27(36)42-30)18-15-12-9-6-3/h19-21H,4-18H2,1-3H3
InChIKeyBBISDEVILYFEHG-UHFFFAOYSA-N
MW816.63 g/mol
LogP13.71
Rot. Bonds18

About 2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine

2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine (PubChem CID 122229494) has the molecular formula C33H42Br3N3S3 and a molecular weight of 816.63 g/mol. Its IUPAC name is 2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine
PubChem CID122229494
Molecular FormulaC33H42Br3N3S3
Molecular Weight816.63 g/mol
Exact Mass813.01
IUPAC Name2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine
SMILESCCCCCCc1cc(Br)sc1-c1nc(-c2sc(Br)cc2CCCCCC)nc(-c2sc(Br)cc2CCCCCC)n1
InChIInChI=1S/C33H42Br3N3S3/c1-4-7-10-13-16-22-19-25(34)40-28(22)31-37-32(29-23(20-26(35)41-29)17-14-11-8-5-2)39-33(38-31)30-24(21-27(36)42-30)18-15-12-9-6-3/h19-21H,4-18H2,1-3H3
InChIKeyBBISDEVILYFEHG-UHFFFAOYSA-N
XLogP13.71
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.63
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene
CID 86180196
2,5-bis(5-bromo-3-icosylthiophen-2-yl)-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 90332337
5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene
CID 58084268
5-bromo-3-hexyl-2-methylthiophene
CID 58352067
5,7-bis(5-bromo-3-dodecylthiophen-2-yl)-6-thia-3,9-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),2,4,7,9,11,13,15(19),16-nonaene
CID 102283731
4,7-bis(5-bromo-3-hexylthiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole
CID 141270386
ethyl 6-[5-bromo-2-[5-bromo-3-(6-ethoxy-6-oxohexyl)thiophen-2-yl]thiophen-3-yl]hexanoate
CID 171591076
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
2,5-dibromo-3-[10-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxydecyl]thiophene
CID 102230432
5-[5-[5-[5-[3-[5-[5-[5-(5-bromo-3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]propyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophene-2-carbaldehyde
CID 11528219
5-bromo-2-[(E)-2-[4-[4-[(E)-2-(5-bromo-3-hexylthiophen-2-yl)ethenyl]phenyl]phenyl]ethenyl]-3-hexylthiophene
CID 59288522
2,7-dibromo-4,5-dioctyl-1-benzothiophene
CID 141421142

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine (CID 122229494) is 2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine is CCCCCCc1cc(Br)sc1-c1nc(-c2sc(Br)cc2CCCCCC)nc(-c2sc(Br)cc2CCCCCC)n1.
What is the InChIKey of 2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine?
The InChIKey is BBISDEVILYFEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42Br3N3S3/c1-4-7-10-13-16-22-19-25(34)40-28(22)31-37-32(29-23(20-26(35)41-29)17-14-11-8-5-2)39-33(38-31)30-24(21-27(36)42-30)18-15-12-9-6-3/h19-21H,4-18H2,1-3H3.
What are the key properties of 2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine?
2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine has a molecular weight of 816.63 g/mol, XLogP of 13.71, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(5-bromo-3-hexylthiophen-2-yl)-1,3,5-triazine is sourced from PubChem (CID 122229494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).