7-(2-ethylhexyl)-4-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-10-[5-fluoro-7-[5-(5-methylthiophen-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

C51H45F2N5S8 — CID 146288545

IUPAC7-(2-ethylhexyl)-4-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-10-[5-fluoro-7-[5-(5-methylthiophen-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(C)s8)s7)c7nsnc67)cc4n5CC(CC)CCCC)c4nsnc34)s2)s1
InChIInChI=1S/C51H45F2N5S8/c1-5-8-10-11-13-29-15-17-39(60-29)41-21-19-37(62-41)31-23-33(53)45(49-47(31)55-66-57-49)43-25-35-51(64-43)50-34(58(35)26-28(7-3)12-9-6-2)24-42(63-50)44-32(52)22-30(46-48(44)56-65-54-46)36-18-20-40(61-36)38-16-14-27(4)59-38/h14-25,28H,5-13,26H2,1-4H3
InChIKeyJQCWZIMLSAAPSR-UHFFFAOYSA-N
MW1022.49 g/mol
LogP19.10
Rot. Bonds17

About 7-(2-ethylhexyl)-4-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-10-[5-fluoro-7-[5-(5-methylthiophen-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-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-10-[5-fluoro-7-[5-(5-methylthiophen-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 146288545) has the molecular formula C51H45F2N5S8 and a molecular weight of 1022.49 g/mol. Its IUPAC name is 7-(2-ethylhexyl)-4-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-10-[5-fluoro-7-[5-(5-methylthiophen-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-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-10-[5-fluoro-7-[5-(5-methylthiophen-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 CID146288545
Molecular FormulaC51H45F2N5S8
Molecular Weight1022.49 g/mol
Exact Mass1021.14
IUPAC Name7-(2-ethylhexyl)-4-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-10-[5-fluoro-7-[5-(5-methylthiophen-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(C)s8)s7)c7nsnc67)cc4n5CC(CC)CCCC)c4nsnc34)s2)s1
InChIInChI=1S/C51H45F2N5S8/c1-5-8-10-11-13-29-15-17-39(60-29)41-21-19-37(62-41)31-23-33(53)45(49-47(31)55-66-57-49)43-25-35-51(64-43)50-34(58(35)26-28(7-3)12-9-6-2)24-42(63-50)44-32(52)22-30(46-48(44)56-65-54-46)36-18-20-40(61-36)38-16-14-27(4)59-38/h14-25,28H,5-13,26H2,1-4H3
InChIKeyJQCWZIMLSAAPSR-UHFFFAOYSA-N
XLogP19.10
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.49
LogP ≤ 519.10
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-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-10-[5-fluoro-7-[5-(5-methylthiophen-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

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Frequently Asked Questions

What is the IUPAC name of 7-(2-ethylhexyl)-4-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-10-[5-fluoro-7-[5-(5-methylthiophen-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-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-10-[5-fluoro-7-[5-(5-methylthiophen-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 146288545) is 7-(2-ethylhexyl)-4-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-10-[5-fluoro-7-[5-(5-methylthiophen-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-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-10-[5-fluoro-7-[5-(5-methylthiophen-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-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-10-[5-fluoro-7-[5-(5-methylthiophen-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(C)s8)s7)c7nsnc67)cc4n5CC(CC)CCCC)c4nsnc34)s2)s1.
What is the InChIKey of 7-(2-ethylhexyl)-4-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-10-[5-fluoro-7-[5-(5-methylthiophen-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 JQCWZIMLSAAPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45F2N5S8/c1-5-8-10-11-13-29-15-17-39(60-29)41-21-19-37(62-41)31-23-33(53)45(49-47(31)55-66-57-49)43-25-35-51(64-43)50-34(58(35)26-28(7-3)12-9-6-2)24-42(63-50)44-32(52)22-30(46-48(44)56-65-54-46)36-18-20-40(61-36)38-16-14-27(4)59-38/h14-25,28H,5-13,26H2,1-4H3.
What are the key properties of 7-(2-ethylhexyl)-4-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-10-[5-fluoro-7-[5-(5-methylthiophen-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-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-10-[5-fluoro-7-[5-(5-methylthiophen-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 1022.49 g/mol, XLogP of 19.10, 17 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethylhexyl)-4-[5-fluoro-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-4-yl]-10-[5-fluoro-7-[5-(5-methylthiophen-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 146288545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).