7-[5-[5-bromo-4-(2-ethylhexyl)-2,3-dihydrothiophen-2-yl]thiophen-2-yl]-4-[5-[4-[5-[5-bromo-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

C48H48Br2N4S7 — CID 90142390

IUPAC7-[5-[5-bromo-4-(2-ethylhexyl)-2,3-dihydrothiophen-2-yl]thiophen-2-yl]-4-[5-[4-[5-[5-bromo-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCC(CC)CC1=C(Br)SC(c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7sc(Br)cc7CC(CC)CCCC)s6)c6nsnc56)s4)c4nsnc34)s2)C1
InChIInChI=1S/C48H48Br2N4S7/c1-5-9-11-27(7-3)23-29-26-42(49)59-47(29)40-22-20-38(57-40)34-16-14-32(44-46(34)54-61-52-44)36-18-17-35(55-36)31-13-15-33(45-43(31)51-60-53-45)37-19-21-39(56-37)41-25-30(48(50)58-41)24-28(8-4)12-10-6-2/h13-22,26-28,41H,5-12,23-25H2,1-4H3
InChIKeyGPDICPDQMUTEFD-UHFFFAOYSA-N
MW1065.22 g/mol
LogP19.19
Rot. Bonds18

About 7-[5-[5-bromo-4-(2-ethylhexyl)-2,3-dihydrothiophen-2-yl]thiophen-2-yl]-4-[5-[4-[5-[5-bromo-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole

7-[5-[5-bromo-4-(2-ethylhexyl)-2,3-dihydrothiophen-2-yl]thiophen-2-yl]-4-[5-[4-[5-[5-bromo-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 90142390) has the molecular formula C48H48Br2N4S7 and a molecular weight of 1065.22 g/mol. Its IUPAC name is 7-[5-[5-bromo-4-(2-ethylhexyl)-2,3-dihydrothiophen-2-yl]thiophen-2-yl]-4-[5-[4-[5-[5-bromo-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name7-[5-[5-bromo-4-(2-ethylhexyl)-2,3-dihydrothiophen-2-yl]thiophen-2-yl]-4-[5-[4-[5-[5-bromo-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID90142390
Molecular FormulaC48H48Br2N4S7
Molecular Weight1065.22 g/mol
Exact Mass1062.03
IUPAC Name7-[5-[5-bromo-4-(2-ethylhexyl)-2,3-dihydrothiophen-2-yl]thiophen-2-yl]-4-[5-[4-[5-[5-bromo-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCC(CC)CC1=C(Br)SC(c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7sc(Br)cc7CC(CC)CCCC)s6)c6nsnc56)s4)c4nsnc34)s2)C1
InChIInChI=1S/C48H48Br2N4S7/c1-5-9-11-27(7-3)23-29-26-42(49)59-47(29)40-22-20-38(57-40)34-16-14-32(44-46(34)54-61-52-44)36-18-17-35(55-36)31-13-15-33(45-43(31)51-60-53-45)37-19-21-39(56-37)41-25-30(48(50)58-41)24-28(8-4)12-10-6-2/h13-22,26-28,41H,5-12,23-25H2,1-4H3
InChIKeyGPDICPDQMUTEFD-UHFFFAOYSA-N
XLogP19.19
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.22
LogP ≤ 519.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 7-[5-[5-bromo-4-(2-ethylhexyl)-2,3-dihydrothiophen-2-yl]thiophen-2-yl]-4-[5-[4-[5-[5-bromo-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[5-[5-bromo-4-(2-ethylhexyl)-2,3-dihydrothiophen-2-yl]thiophen-2-yl]-4-[5-[4-[5-[5-bromo-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 7-[5-[5-bromo-4-(2-ethylhexyl)-2,3-dihydrothiophen-2-yl]thiophen-2-yl]-4-[5-[4-[5-[5-bromo-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 90142390) is 7-[5-[5-bromo-4-(2-ethylhexyl)-2,3-dihydrothiophen-2-yl]thiophen-2-yl]-4-[5-[4-[5-[5-bromo-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 7-[5-[5-bromo-4-(2-ethylhexyl)-2,3-dihydrothiophen-2-yl]thiophen-2-yl]-4-[5-[4-[5-[5-bromo-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 7-[5-[5-bromo-4-(2-ethylhexyl)-2,3-dihydrothiophen-2-yl]thiophen-2-yl]-4-[5-[4-[5-[5-bromo-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCC(CC)CC1=C(Br)SC(c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7sc(Br)cc7CC(CC)CCCC)s6)c6nsnc56)s4)c4nsnc34)s2)C1.
What is the InChIKey of 7-[5-[5-bromo-4-(2-ethylhexyl)-2,3-dihydrothiophen-2-yl]thiophen-2-yl]-4-[5-[4-[5-[5-bromo-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is GPDICPDQMUTEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48Br2N4S7/c1-5-9-11-27(7-3)23-29-26-42(49)59-47(29)40-22-20-38(57-40)34-16-14-32(44-46(34)54-61-52-44)36-18-17-35(55-36)31-13-15-33(45-43(31)51-60-53-45)37-19-21-39(56-37)41-25-30(48(50)58-41)24-28(8-4)12-10-6-2/h13-22,26-28,41H,5-12,23-25H2,1-4H3.
What are the key properties of 7-[5-[5-bromo-4-(2-ethylhexyl)-2,3-dihydrothiophen-2-yl]thiophen-2-yl]-4-[5-[4-[5-[5-bromo-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole?
7-[5-[5-bromo-4-(2-ethylhexyl)-2,3-dihydrothiophen-2-yl]thiophen-2-yl]-4-[5-[4-[5-[5-bromo-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1065.22 g/mol, XLogP of 19.19, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[5-bromo-4-(2-ethylhexyl)-2,3-dihydrothiophen-2-yl]thiophen-2-yl]-4-[5-[4-[5-[5-bromo-3-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 90142390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).