3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine

C26H36Br2N4S2 — CID 102264975

IUPAC3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine
SMILESCCCCC(CC)Cc1cc(-c2nnc(-c3cc(CC(CC)CCCC)c(Br)s3)nn2)sc1Br
InChIInChI=1S/C26H36Br2N4S2/c1-5-9-11-17(7-3)13-19-15-21(33-23(19)27)25-29-31-26(32-30-25)22-16-20(24(28)34-22)14-18(8-4)12-10-6-2/h15-18H,5-14H2,1-4H3
InChIKeyRNZMRKMPTNFFOX-UHFFFAOYSA-N
MW628.54 g/mol
LogP9.77
Rot. Bonds14

About 3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine

3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine (PubChem CID 102264975) has the molecular formula C26H36Br2N4S2 and a molecular weight of 628.54 g/mol. Its IUPAC name is 3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine.

Molecular Properties

Compound Name3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine
PubChem CID102264975
Molecular FormulaC26H36Br2N4S2
Molecular Weight628.54 g/mol
Exact Mass626.07
IUPAC Name3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine
SMILESCCCCC(CC)Cc1cc(-c2nnc(-c3cc(CC(CC)CCCC)c(Br)s3)nn2)sc1Br
InChIInChI=1S/C26H36Br2N4S2/c1-5-9-11-17(7-3)13-19-15-21(33-23(19)27)25-29-31-26(32-30-25)22-16-20(24(28)34-22)14-18(8-4)12-10-6-2/h15-18H,5-14H2,1-4H3
InChIKeyRNZMRKMPTNFFOX-UHFFFAOYSA-N
XLogP9.77
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.54
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 132564189
5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde
CID 122510135
5,7-bis[5-bromo-4-(2-butyloctyl)thiophen-2-yl]-2-(2-ethylhexyl)thieno[3,4-f][1]benzothiole-4,8-dione
CID 132933540
4,7-bis[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzoxadiazole
CID 129229091
4,7-bis[5-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 132556741
4-[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-decyltetradecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 177422709
1,5-bis(2-ethylhexyl)-3,7-dimethylnaphthalene
CID 123773607
2,6-bis[5-bromo-3-(2-ethylhexyl)thiophen-2-yl]-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 102237181
1,4-bis[(2R)-2-ethylhexyl]-2,5-bis(prop-1-ynyl)benzene
CID 94865694
5-bromo-2-[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]pyridine-3,4-diimine
CID 146288719
CID 160565050
CID 160565050
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

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine?
The IUPAC name of 3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine (CID 102264975) is 3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine.
What is the SMILES notation for 3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine?
The canonical SMILES for 3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine is CCCCC(CC)Cc1cc(-c2nnc(-c3cc(CC(CC)CCCC)c(Br)s3)nn2)sc1Br.
What is the InChIKey of 3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine?
The InChIKey is RNZMRKMPTNFFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36Br2N4S2/c1-5-9-11-17(7-3)13-19-15-21(33-23(19)27)25-29-31-26(32-30-25)22-16-20(24(28)34-22)14-18(8-4)12-10-6-2/h15-18H,5-14H2,1-4H3.
What are the key properties of 3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine?
3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine has a molecular weight of 628.54 g/mol, XLogP of 9.77, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine is sourced from PubChem (CID 102264975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).