7-(2-ethylhexyl)-4,10-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C56H55F2N5S8 — CID 164934082

IUPAC7-(2-ethylhexyl)-4,10-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4cc5c(s4)c4sc(-c6c(F)cc(-c7ccc(-c8ccc(CCCCCC)s8)s7)c7nsnc67)cc4n5CC(CC)CCCC)c4nsnc34)s2)s1
InChIInChI=1S/C56H55F2N5S8/c1-5-9-12-14-17-33-19-21-43(64-33)45-25-23-41(66-45)35-27-37(57)49(53-51(35)59-70-61-53)47-29-39-55(68-47)56-40(63(39)31-32(8-4)16-11-7-3)30-48(69-56)50-38(58)28-36(52-54(50)62-71-60-52)42-24-26-46(67-42)44-22-20-34(65-44)18-15-13-10-6-2/h19-30,32H,5-18,31H2,1-4H3
InChIKeyCBDODAZIYLPWGN-UHFFFAOYSA-N
MW1092.62 g/mol
LogP20.92
Rot. Bonds22

About 7-(2-ethylhexyl)-4,10-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

7-(2-ethylhexyl)-4,10-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 164934082) has the molecular formula C56H55F2N5S8 and a molecular weight of 1092.62 g/mol. Its IUPAC name is 7-(2-ethylhexyl)-4,10-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name7-(2-ethylhexyl)-4,10-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID164934082
Molecular FormulaC56H55F2N5S8
Molecular Weight1092.62 g/mol
Exact Mass1091.22
IUPAC Name7-(2-ethylhexyl)-4,10-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCCCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4cc5c(s4)c4sc(-c6c(F)cc(-c7ccc(-c8ccc(CCCCCC)s8)s7)c7nsnc67)cc4n5CC(CC)CCCC)c4nsnc34)s2)s1
InChIInChI=1S/C56H55F2N5S8/c1-5-9-12-14-17-33-19-21-43(64-33)45-25-23-41(66-45)35-27-37(57)49(53-51(35)59-70-61-53)47-29-39-55(68-47)56-40(63(39)31-32(8-4)16-11-7-3)30-48(69-56)50-38(58)28-36(52-54(50)62-71-60-52)42-24-26-46(67-42)44-22-20-34(65-44)18-15-13-10-6-2/h19-30,32H,5-18,31H2,1-4H3
InChIKeyCBDODAZIYLPWGN-UHFFFAOYSA-N
XLogP20.92
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.62
LogP ≤ 520.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 7-(2-ethylhexyl)-4,10-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethylhexyl)-4,10-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 7-(2-ethylhexyl)-4,10-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 164934082) is 7-(2-ethylhexyl)-4,10-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 7-(2-ethylhexyl)-4,10-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 7-(2-ethylhexyl)-4,10-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is CCCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4cc5c(s4)c4sc(-c6c(F)cc(-c7ccc(-c8ccc(CCCCCC)s8)s7)c7nsnc67)cc4n5CC(CC)CCCC)c4nsnc34)s2)s1.
What is the InChIKey of 7-(2-ethylhexyl)-4,10-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is CBDODAZIYLPWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H55F2N5S8/c1-5-9-12-14-17-33-19-21-43(64-33)45-25-23-41(66-45)35-27-37(57)49(53-51(35)59-70-61-53)47-29-39-55(68-47)56-40(63(39)31-32(8-4)16-11-7-3)30-48(69-56)50-38(58)28-36(52-54(50)62-71-60-52)42-24-26-46(67-42)44-22-20-34(65-44)18-15-13-10-6-2/h19-30,32H,5-18,31H2,1-4H3.
What are the key properties of 7-(2-ethylhexyl)-4,10-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
7-(2-ethylhexyl)-4,10-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 1092.62 g/mol, XLogP of 20.92, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethylhexyl)-4,10-bis[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 164934082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).