4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole

C22H23Br2N3S2 — CID 133083241

IUPAC4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole
SMILESCCCCC(CC)Cn1nc2c(-c3ccc(Br)s3)ccc(-c3ccc(Br)s3)c2n1
InChIInChI=1S/C22H23Br2N3S2/c1-3-5-6-14(4-2)13-27-25-21-15(17-9-11-19(23)28-17)7-8-16(22(21)26-27)18-10-12-20(24)29-18/h7-12,14H,3-6,13H2,1-2H3
InChIKeyJFTRHTGDYQVTME-UHFFFAOYSA-N
MW553.39 g/mol
LogP8.63
Rot. Bonds8

About 4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole

4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole (PubChem CID 133083241) has the molecular formula C22H23Br2N3S2 and a molecular weight of 553.39 g/mol. Its IUPAC name is 4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole.

Molecular Properties

Compound Name4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole
PubChem CID133083241
Molecular FormulaC22H23Br2N3S2
Molecular Weight553.39 g/mol
Exact Mass550.97
IUPAC Name4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole
SMILESCCCCC(CC)Cn1nc2c(-c3ccc(Br)s3)ccc(-c3ccc(Br)s3)c2n1
InChIInChI=1S/C22H23Br2N3S2/c1-3-5-6-14(4-2)13-27-25-21-15(17-9-11-19(23)28-17)7-8-16(22(21)26-27)18-10-12-20(24)29-18/h7-12,14H,3-6,13H2,1-2H3
InChIKeyJFTRHTGDYQVTME-UHFFFAOYSA-N
XLogP8.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.39
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,7-bis(5-bromothiophen-2-yl)-2-(2-methylpropyl)benzotriazole
CID 123451696
4,8-bis(5-bromothiophen-2-yl)-2,7-bis(2-decyltetradecyl)triazolo[4,5-f]benzotriazole
CID 71507421
2-(2-hexyldecyl)-4-(2-methylbutan-2-yl)-7-[5-[5-(2-methylbutan-2-yl)thiophen-2-yl]thiophen-2-yl]benzotriazole
CID 90890394
2,8-bis(5-bromo-4-methylthiophen-2-yl)-11-(2-ethylhexyl)-5λ4-thia-4,6,10,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 170258852
2-(2-ethylhexyl)-5-[5-[4-[5-[2-(2-ethylhexyl)-1,3-dioxoisoindol-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]isoindole-1,3-dione
CID 102189399
4,7-bis[5-[9,18,27-tris(2-ethylhexyl)-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaen-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 122218384
2-(2-ethylhexyl)-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole
CID 67054649
3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 130222179
2-bromo-5-[6-(5-bromothiophen-2-yl)-1,5-bis(2-decyltetradecoxy)naphthalen-2-yl]thiophene
CID 132516264
(5-bromothiophen-2-yl)-trimethylsilane;6-(2-ethylhexyl)-4,8-bis(5-trimethylsilylthiophen-2-yl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione;6-(2-ethylhexyl)pyrrolo[3,4-f][2,1,3]benzothiadiazole-5,7-dione
CID 161146575
14-(2-ethylhexyl)-4,11-bis[7-[5-(2-ethylhexyl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 164934049
5,9-bis(5-bromothiophen-2-yl)-7-(2-ethylhexyl)-2,3-bis(3-octoxyphenyl)pyrrolo[3,4-g]quinoxaline-6,8-dione
CID 122366350

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole?
The IUPAC name of 4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole (CID 133083241) is 4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole.
What is the SMILES notation for 4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole?
The canonical SMILES for 4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole is CCCCC(CC)Cn1nc2c(-c3ccc(Br)s3)ccc(-c3ccc(Br)s3)c2n1.
What is the InChIKey of 4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole?
The InChIKey is JFTRHTGDYQVTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Br2N3S2/c1-3-5-6-14(4-2)13-27-25-21-15(17-9-11-19(23)28-17)7-8-16(22(21)26-27)18-10-12-20(24)29-18/h7-12,14H,3-6,13H2,1-2H3.
What are the key properties of 4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole?
4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole has a molecular weight of 553.39 g/mol, XLogP of 8.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole is sourced from PubChem (CID 133083241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).