5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-10-(4-octylphenyl)-3-phenyl-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione

C136H142N2O4S12 — CID 159408927

About 5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-10-(4-octylphenyl)-3-phenyl-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione

5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-10-(4-octylphenyl)-3-phenyl-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione (PubChem CID 159408927) has the molecular formula C136H142N2O4S12 and a molecular weight of 2253.45 g/mol. Its IUPAC name is 5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-10-(4-octylphenyl)-3-phenyl-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione.

Molecular Properties

• Compound Name: 5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-10-(4-octylphenyl)-3-phenyl-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione
• PubChem CID: 159408927
• Molecular Formula: C136H142N2O4S12
• Molecular Weight: 2253.45 g/mol
• Exact Mass: 2250.76
• IUPAC Name: 5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-10-(4-octylphenyl)-3-phenyl-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione
• SMILES: CCCCCCCCc1ccc(N2C(=O)c3sc4c(-c5cc6c(-c7ccc(CC(CC)CCCC)s7)c7sc(-c8ccccc8)cc7c(-c7ccc(CC(CC)CCCC)s7)c6s5)sc(-c5ccccc5)c4c3C2=O)cc1.CCCCCCCCc1ccc(N2C(=O)c3sc4c(-c5cc6c(-c7ccc(CC(CC)CCCC)s7)c7sc(-c8ccccc8)cc7c(-c7ccc(CC(CC)CCCC)s7)c6s5)sc(-c5ccccc5)c4c3C2=O)cc1
• InChI: InChI=1S/2C68H71NO2S6/c2*1-6-11-14-15-16-19-26-45-31-33-48(34-32-45)69-67(70)60-59-61(47-29-22-18-23-30-47)76-64(65(59)77-66(60)68(69)71)56-42-52-58(54-38-36-50(73-54)40-44(10-5)25-13-8-3)62-51(41-55(74-62)46-27-20-17-21-28-46)57(63(52)75-56)53-37-35-49(72-53)39-43(9-4)24-12-7-2/h2*17-18,20-23,27-38,41-44H,6-16,19,24-26,39-40H2,1-5H3
• InChIKey: LOIBSMCVIVEBHM-UHFFFAOYSA-N
• XLogP: 46.14
• TPSA: 74.76 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 50
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2253.45
LogP ≤ 5	46.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-10-(4-octylphenyl)-3-phenyl-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione?

The IUPAC name of 5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-10-(4-octylphenyl)-3-phenyl-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione (CID 159408927) is 5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-10-(4-octylphenyl)-3-phenyl-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione.

What is the SMILES notation for 5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-10-(4-octylphenyl)-3-phenyl-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione?

The canonical SMILES for 5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-10-(4-octylphenyl)-3-phenyl-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione is CCCCCCCCc1ccc(N2C(=O)c3sc4c(-c5cc6c(-c7ccc(CC(CC)CCCC)s7)c7sc(-c8ccccc8)cc7c(-c7ccc(CC(CC)CCCC)s7)c6s5)sc(-c5ccccc5)c4c3C2=O)cc1.CCCCCCCCc1ccc(N2C(=O)c3sc4c(-c5cc6c(-c7ccc(CC(CC)CCCC)s7)c7sc(-c8ccccc8)cc7c(-c7ccc(CC(CC)CCCC)s7)c6s5)sc(-c5ccccc5)c4c3C2=O)cc1.

What is the InChIKey of 5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-10-(4-octylphenyl)-3-phenyl-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione?

The InChIKey is LOIBSMCVIVEBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C68H71NO2S6/c2*1-6-11-14-15-16-19-26-45-31-33-48(34-32-45)69-67(70)60-59-61(47-29-22-18-23-30-47)76-64(65(59)77-66(60)68(69)71)56-42-52-58(54-38-36-50(73-54)40-44(10-5)25-13-8-3)62-51(41-55(74-62)46-27-20-17-21-28-46)57(63(52)75-56)53-37-35-49(72-53)39-43(9-4)24-12-7-2/h2*17-18,20-23,27-38,41-44H,6-16,19,24-26,39-40H2,1-5H3.

What are the key properties of 5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-10-(4-octylphenyl)-3-phenyl-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione?

5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-10-(4-octylphenyl)-3-phenyl-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione has a molecular weight of 2253.45 g/mol, XLogP of 46.14, 50 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-10-(4-octylphenyl)-3-phenyl-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione is sourced from PubChem (CID 159408927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).