4-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-fluoro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-2-yl]-N,N-dioctylaniline

C55H72FN5S5 — CID 167359469

IUPAC4-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-fluoro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-2-yl]-N,N-dioctylaniline
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(-c2cc3sc(-c4c(F)nc(-c5cc6c(s5)c5sc(CC(CC)CCCC)cc5n6CCCCCC)c5nsnc45)cc3s2)cc1
InChIInChI=1S/C55H72FN5S5/c1-6-11-15-18-20-22-30-60(31-23-21-19-16-12-7-2)40-28-26-39(27-29-40)44-36-45-46(63-44)37-47(64-45)49-51-52(59-66-58-51)50(57-55(49)56)48-35-43-54(65-48)53-42(61(43)32-24-17-13-8-3)34-41(62-53)33-38(10-5)25-14-9-4/h26-29,34-38H,6-25,30-33H2,1-5H3
InChIKeyFENDPNQAFZBMJM-UHFFFAOYSA-N
MW982.55 g/mol
LogP19.60
Rot. Bonds29

About 4-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-fluoro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-2-yl]-N,N-dioctylaniline

4-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-fluoro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-2-yl]-N,N-dioctylaniline (PubChem CID 167359469) has the molecular formula C55H72FN5S5 and a molecular weight of 982.55 g/mol. Its IUPAC name is 4-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-fluoro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-2-yl]-N,N-dioctylaniline.

Molecular Properties

Compound Name4-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-fluoro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-2-yl]-N,N-dioctylaniline
PubChem CID167359469
Molecular FormulaC55H72FN5S5
Molecular Weight982.55 g/mol
Exact Mass981.44
IUPAC Name4-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-fluoro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-2-yl]-N,N-dioctylaniline
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(-c2cc3sc(-c4c(F)nc(-c5cc6c(s5)c5sc(CC(CC)CCCC)cc5n6CCCCCC)c5nsnc45)cc3s2)cc1
InChIInChI=1S/C55H72FN5S5/c1-6-11-15-18-20-22-30-60(31-23-21-19-16-12-7-2)40-28-26-39(27-29-40)44-36-45-46(63-44)37-47(64-45)49-51-52(59-66-58-51)50(57-55(49)56)48-35-43-54(65-48)53-42(61(43)32-24-17-13-8-3)34-41(62-53)33-38(10-5)25-14-9-4/h26-29,34-38H,6-25,30-33H2,1-5H3
InChIKeyFENDPNQAFZBMJM-UHFFFAOYSA-N
XLogP19.60
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.55
LogP ≤ 519.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-fluoro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-2-yl]-N,N-dioctylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-fluoro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-2-yl]-N,N-dioctylaniline?
The IUPAC name of 4-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-fluoro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-2-yl]-N,N-dioctylaniline (CID 167359469) is 4-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-fluoro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-2-yl]-N,N-dioctylaniline.
What is the SMILES notation for 4-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-fluoro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-2-yl]-N,N-dioctylaniline?
The canonical SMILES for 4-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-fluoro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-2-yl]-N,N-dioctylaniline is CCCCCCCCN(CCCCCCCC)c1ccc(-c2cc3sc(-c4c(F)nc(-c5cc6c(s5)c5sc(CC(CC)CCCC)cc5n6CCCCCC)c5nsnc45)cc3s2)cc1.
What is the InChIKey of 4-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-fluoro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-2-yl]-N,N-dioctylaniline?
The InChIKey is FENDPNQAFZBMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H72FN5S5/c1-6-11-15-18-20-22-30-60(31-23-21-19-16-12-7-2)40-28-26-39(27-29-40)44-36-45-46(63-44)37-47(64-45)49-51-52(59-66-58-51)50(57-55(49)56)48-35-43-54(65-48)53-42(61(43)32-24-17-13-8-3)34-41(62-53)33-38(10-5)25-14-9-4/h26-29,34-38H,6-25,30-33H2,1-5H3.
What are the key properties of 4-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-fluoro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-2-yl]-N,N-dioctylaniline?
4-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-fluoro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-2-yl]-N,N-dioctylaniline has a molecular weight of 982.55 g/mol, XLogP of 19.60, 29 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[10-(2-ethylhexyl)-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-6-fluoro-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]thieno[3,2-b]thiophen-2-yl]-N,N-dioctylaniline is sourced from PubChem (CID 167359469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).