4,7-bis[5-[5-[5-[5-bromo-3-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]-2,1,3-benzothiadiazole

C70H82Br2N2O8S9 — CID 58121545

IUPAC4,7-bis[5-[5-[5-[5-bromo-3-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCOCCOCCc1cc(Br)sc1-c1ccc(-c2ccc(-c3sc(-c4ccc(-c5cc(CCOCCOCCCC)c(-c6ccc(-c7ccc(-c8sc(Br)cc8CCOCCOCCCC)s7)s6)s5)c5nsnc45)cc3CCOCCOCCCC)s2)s1
InChIInChI=1S/C70H82Br2N2O8S9/c1-5-9-27-75-35-39-79-31-23-47-43-61(87-67(47)57-19-15-53(83-57)55-17-21-59(85-55)69-49(45-63(71)89-69)25-33-81-41-37-77-29-11-7-3)51-13-14-52(66-65(51)73-91-74-66)62-44-48(24-32-80-40-36-76-28-10-6-2)68(88-62)58-20-16-54(84-58)56-18-22-60(86-56)70-50(46-64(72)90-70)26-34-82-42-38-78-30-12-8-4/h13-22,43-46H,5-12,23-42H2,1-4H3
InChIKeyPYOUGFOHZIVWIG-UHFFFAOYSA-N
MW1527.84 g/mol
LogP22.55
Rot. Bonds44

About 4,7-bis[5-[5-[5-[5-bromo-3-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]-2,1,3-benzothiadiazole

4,7-bis[5-[5-[5-[5-bromo-3-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]-2,1,3-benzothiadiazole (PubChem CID 58121545) has the molecular formula C70H82Br2N2O8S9 and a molecular weight of 1527.84 g/mol. Its IUPAC name is 4,7-bis[5-[5-[5-[5-bromo-3-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4,7-bis[5-[5-[5-[5-bromo-3-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]-2,1,3-benzothiadiazole
PubChem CID58121545
Molecular FormulaC70H82Br2N2O8S9
Molecular Weight1527.84 g/mol
Exact Mass1524.19
IUPAC Name4,7-bis[5-[5-[5-[5-bromo-3-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]-2,1,3-benzothiadiazole
SMILESCCCCOCCOCCc1cc(Br)sc1-c1ccc(-c2ccc(-c3sc(-c4ccc(-c5cc(CCOCCOCCCC)c(-c6ccc(-c7ccc(-c8sc(Br)cc8CCOCCOCCCC)s7)s6)s5)c5nsnc45)cc3CCOCCOCCCC)s2)s1
InChIInChI=1S/C70H82Br2N2O8S9/c1-5-9-27-75-35-39-79-31-23-47-43-61(87-67(47)57-19-15-53(83-57)55-17-21-59(85-55)69-49(45-63(71)89-69)25-33-81-41-37-77-29-11-7-3)51-13-14-52(66-65(51)73-91-74-66)62-44-48(24-32-80-40-36-76-28-10-6-2)68(88-62)58-20-16-54(84-58)56-18-22-60(86-56)70-50(46-64(72)90-70)26-34-82-42-38-78-30-12-8-4/h13-22,43-46H,5-12,23-42H2,1-4H3
InChIKeyPYOUGFOHZIVWIG-UHFFFAOYSA-N
XLogP22.55
TPSA99.62 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds44
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001527.84
LogP ≤ 522.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4,7-bis[5-[5-[5-[5-bromo-3-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]-2,1,3-benzothiadiazole with MolForge

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Related Compounds

5-bromo-2-[5-[5-(5-bromo-3-heptadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-3-heptadecylthiophene
CID 58084268
4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 101486889
4-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 58121547
4-[5-[5-[5-[5-(8-methyldibenzothiophen-2-yl)-3-octylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-7-[5-[5-[5-(5-methyl-3-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2,1,3-benzothiadiazole
CID 58121563
ethyl 6-[2-[5-[3-(6-ethoxy-6-oxohexyl)-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophen-3-yl]hexanoate
CID 158998757
4,7-bis[10-bromo-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2,1,3-benzothiadiazole
CID 123305317
2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene
CID 102588392
4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-7-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 102170175
4-(4-hexyl-5-methylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 147935099
4,7-bis(5-bromo-3-hexylthiophen-2-yl)-5-fluoro-2,1,3-benzothiadiazole
CID 141270386
4-[5-[4,8-bis(2-hexyldecoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]thiophen-2-yl]-7-[5-[2-[3-dodecyl-5-[7-(4-dodecyl-5-methylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]-4,8-bis(2-hexyldecoxy)thieno[2,3-f][1]benzothiol-6-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 170253329
7-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-4-[5-[5-[5-[5-[7-[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazol-4-yl]-3-(2-octyldodecyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-(2-octyldodecyl)thiophen-2-yl]-5-fluoro-2,1,3-benzothiadiazole
CID 142741174

Frequently Asked Questions

What is the IUPAC name of 4,7-bis[5-[5-[5-[5-bromo-3-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The IUPAC name of 4,7-bis[5-[5-[5-[5-bromo-3-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]-2,1,3-benzothiadiazole (CID 58121545) is 4,7-bis[5-[5-[5-[5-bromo-3-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 4,7-bis[5-[5-[5-[5-bromo-3-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The canonical SMILES for 4,7-bis[5-[5-[5-[5-bromo-3-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]-2,1,3-benzothiadiazole is CCCCOCCOCCc1cc(Br)sc1-c1ccc(-c2ccc(-c3sc(-c4ccc(-c5cc(CCOCCOCCCC)c(-c6ccc(-c7ccc(-c8sc(Br)cc8CCOCCOCCCC)s7)s6)s5)c5nsnc45)cc3CCOCCOCCCC)s2)s1.
What is the InChIKey of 4,7-bis[5-[5-[5-[5-bromo-3-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
The InChIKey is PYOUGFOHZIVWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H82Br2N2O8S9/c1-5-9-27-75-35-39-79-31-23-47-43-61(87-67(47)57-19-15-53(83-57)55-17-21-59(85-55)69-49(45-63(71)89-69)25-33-81-41-37-77-29-11-7-3)51-13-14-52(66-65(51)73-91-74-66)62-44-48(24-32-80-40-36-76-28-10-6-2)68(88-62)58-20-16-54(84-58)56-18-22-60(86-56)70-50(46-64(72)90-70)26-34-82-42-38-78-30-12-8-4/h13-22,43-46H,5-12,23-42H2,1-4H3.
What are the key properties of 4,7-bis[5-[5-[5-[5-bromo-3-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]-2,1,3-benzothiadiazole?
4,7-bis[5-[5-[5-[5-bromo-3-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]-2,1,3-benzothiadiazole has a molecular weight of 1527.84 g/mol, XLogP of 22.55, 44 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis[5-[5-[5-[5-bromo-3-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-[2-(2-butoxyethoxy)ethyl]thiophen-2-yl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 58121545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).