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

C24H25Br2N5S3 — CID 170258852

IUPAC2,8-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
SMILESCCCCC(CC)Cn1nc2c(-c3cc(C)c(Br)s3)c3c(c(-c4cc(C)c(Br)s4)c2n1)N=S=N3
InChIInChI=1S/C24H25Br2N5S3/c1-5-7-8-14(6-2)11-31-27-19-17(15-9-12(3)23(25)32-15)21-22(30-34-29-21)18(20(19)28-31)16-10-13(4)24(26)33-16/h9-10,14H,5-8,11H2,1-4H3
InChIKeyHJTCNUYWBRBQMV-UHFFFAOYSA-N
MW639.51 g/mol
LogP9.97
Rot. Bonds8

About 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

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 (PubChem CID 170258852) has the molecular formula C24H25Br2N5S3 and a molecular weight of 639.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,8-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
PubChem CID170258852
Molecular FormulaC24H25Br2N5S3
Molecular Weight639.51 g/mol
Exact Mass636.96
IUPAC Name2,8-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
SMILESCCCCC(CC)Cn1nc2c(-c3cc(C)c(Br)s3)c3c(c(-c4cc(C)c(Br)s4)c2n1)N=S=N3
InChIInChI=1S/C24H25Br2N5S3/c1-5-7-8-14(6-2)11-31-27-19-17(15-9-12(3)23(25)32-15)21-22(30-34-29-21)18(20(19)28-31)16-10-13(4)24(26)33-16/h9-10,14H,5-8,11H2,1-4H3
InChIKeyHJTCNUYWBRBQMV-UHFFFAOYSA-N
XLogP9.97
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.51
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

4,7-bis(5-bromothiophen-2-yl)-2-(2-ethylhexyl)benzotriazole
CID 133083241
3,6-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-1,2,4,5-tetrazine
CID 102264975
3,15,27-tris(2-ethylhexyl)-8,22-dihexyl-6,10,20,24-tetrathia-3,14,15,16,27-pentazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene
CID 154701238
2,8-bis[5-[4-(3-ethylheptyl)phenyl]thiophen-2-yl]-5-oxa-11λ4-thia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene
CID 134195684
2,8-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 138651477
2-(2-ethylhexyl)-4,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazole
CID 67054649
2,5-bis[5-bromo-4-(2-ethylhexyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 132564189
4,8-bis(5-bromothiophen-2-yl)-2,7-bis(2-decyltetradecyl)triazolo[4,5-f]benzotriazole
CID 71507421
2-[5,6-diamino-4-[5-(2-ethylhexyl)-4,6-dioxothieno[2,3-c]pyrrol-2-yl]-2,1,3-benzothiadiazol-7-yl]-5-(2-ethylhexyl)thieno[2,3-c]pyrrole-4,6-dione
CID 145018073
4,7-bis(5-bromo-4-methylthiophen-2-yl)-5,6-dichloro-2,1,3-benzothiadiazole
CID 123551858
5-bromo-4-(2-ethylhexyl)thiophene-2-carbaldehyde
CID 122510135
4-[2,6-bis(2-ethylhexyl)-8-[4-(N-phenylanilino)phenyl]triazolo[4,5-f]benzotriazol-2-ium-3-id-4-yl]-N,N-diphenylaniline
CID 140829073

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CC)Cn1nc2c(-c3cc(C)c(Br)s3)c3c(c(-c4cc(C)c(Br)s4)c2n1)N=S=N3.
What is the InChIKey of 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?
The InChIKey is HJTCNUYWBRBQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Br2N5S3/c1-5-7-8-14(6-2)11-31-27-19-17(15-9-12(3)23(25)32-15)21-22(30-34-29-21)18(20(19)28-31)16-10-13(4)24(26)33-16/h9-10,14H,5-8,11H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 639.51 g/mol, XLogP of 9.97, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170258852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).