4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole

C30H30Br2N2O2S5 — CID 102585362

IUPAC4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole
SMILESCCCCCCOc1c(OCCCCCC)c(-c2cc3sc(Br)cc3s2)c2nsnc2c1-c1cc2sc(Br)cc2s1
InChIInChI=1S/C30H30Br2N2O2S5/c1-3-5-7-9-11-35-29-25(21-13-17-19(37-21)15-23(31)39-17)27-28(34-41-33-27)26(30(29)36-12-10-8-6-4-2)22-14-18-20(38-22)16-24(32)40-18/h13-16H,3-12H2,1-2H3
InChIKeyNVZRXJXIRUQZQF-UHFFFAOYSA-N
MW770.72 g/mol
LogP13.02
Rot. Bonds14

About 4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole

4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole (PubChem CID 102585362) has the molecular formula C30H30Br2N2O2S5 and a molecular weight of 770.72 g/mol. Its IUPAC name is 4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole
PubChem CID102585362
Molecular FormulaC30H30Br2N2O2S5
Molecular Weight770.72 g/mol
Exact Mass767.93
IUPAC Name4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole
SMILESCCCCCCOc1c(OCCCCCC)c(-c2cc3sc(Br)cc3s2)c2nsnc2c1-c1cc2sc(Br)cc2s1
InChIInChI=1S/C30H30Br2N2O2S5/c1-3-5-7-9-11-35-29-25(21-13-17-19(37-21)15-23(31)39-17)27-28(34-41-33-27)26(30(29)36-12-10-8-6-4-2)22-14-18-20(38-22)16-24(32)40-18/h13-16H,3-12H2,1-2H3
InChIKeyNVZRXJXIRUQZQF-UHFFFAOYSA-N
XLogP13.02
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.72
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromothiophen-2-yl)-7-[5-[4-(5-bromothiophen-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 122387489
5,6-didodecoxy-4,7-dithiophen-2-yl-2,1,3-benzothiadiazole
CID 102306399
4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole
CID 89485428
7-(5-bromothiophen-2-yl)-6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 118028927
4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole
CID 90241838
4,7-bis(5-tert-butyl-4-dodecylthiophen-2-yl)-5,6-bis(2-ethylhexoxy)-2,1,3-benzothiadiazole
CID 153302180
2-bromo-5-hexoxythieno[2,3-c]pyridine
CID 71149222
4-(4,8-didodecyl-6-phenylthieno[2,3-f][1]benzothiol-2-yl)-7-[5-(5,6-dioctoxy-7-phenyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-6-methyl-5-octoxy-2,1,3-benzothiadiazole
CID 170253364
2,5-dibromo-3,4-di(icosoxy)thiophene
CID 141270733
4-[5-[4,8-didodecyl-6-[5-[6-methyl-5-octoxy-4-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-5,6-dioctoxy-7-[5-(5-octylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazole
CID 118028929
4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-7-[(E)-2-[4-[5-bromo-4-(2-hexyldecyl)thiophen-2-yl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazol-7-yl]ethenyl]-6-decoxy-5-fluoro-2,1,3-benzothiadiazole
CID 164890442
5,11,17,23-tetrabromo-25,26,27,28-tetra(nonoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 122221662

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole (CID 102585362) is 4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole is CCCCCCOc1c(OCCCCCC)c(-c2cc3sc(Br)cc3s2)c2nsnc2c1-c1cc2sc(Br)cc2s1.
What is the InChIKey of 4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole?
The InChIKey is NVZRXJXIRUQZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Br2N2O2S5/c1-3-5-7-9-11-35-29-25(21-13-17-19(37-21)15-23(31)39-17)27-28(34-41-33-27)26(30(29)36-12-10-8-6-4-2)22-14-18-20(38-22)16-24(32)40-18/h13-16H,3-12H2,1-2H3.
What are the key properties of 4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole?
4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole has a molecular weight of 770.72 g/mol, XLogP of 13.02, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(5-bromothieno[3,2-b]thiophen-2-yl)-5,6-dihexoxy-2,1,3-benzothiadiazole is sourced from PubChem (CID 102585362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).