10-butyl-5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-4-[(Z)-1-methylsulfanylbut-1-enyl]-2-(1-phenylethyl)thieno[2,3-f][1]benzothiol-6-yl]-11-hydroxy-3-(2-phenylpentan-2-yl)-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-trien-9-one

C58H65NO2S6 — CID 148625474

About 10-butyl-5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-4-[(Z)-1-methylsulfanylbut-1-enyl]-2-(1-phenylethyl)thieno[2,3-f][1]benzothiol-6-yl]-11-hydroxy-3-(2-phenylpentan-2-yl)-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-trien-9-one

10-butyl-5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-4-[(Z)-1-methylsulfanylbut-1-enyl]-2-(1-phenylethyl)thieno[2,3-f][1]benzothiol-6-yl]-11-hydroxy-3-(2-phenylpentan-2-yl)-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-trien-9-one (PubChem CID 148625474) has the molecular formula C58H65NO2S6 and a molecular weight of 1000.56 g/mol. Its IUPAC name is 10-butyl-5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-4-[(Z)-1-methylsulfanylbut-1-enyl]-2-(1-phenylethyl)thieno[2,3-f][1]benzothiol-6-yl]-11-hydroxy-3-(2-phenylpentan-2-yl)-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-trien-9-one.

Molecular Properties

• Compound Name: 10-butyl-5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-4-[(Z)-1-methylsulfanylbut-1-enyl]-2-(1-phenylethyl)thieno[2,3-f][1]benzothiol-6-yl]-11-hydroxy-3-(2-phenylpentan-2-yl)-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-trien-9-one
• PubChem CID: 148625474
• Molecular Formula: C58H65NO2S6
• Molecular Weight: 1000.56 g/mol
• Exact Mass: 999.33
• IUPAC Name: 10-butyl-5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-4-[(Z)-1-methylsulfanylbut-1-enyl]-2-(1-phenylethyl)thieno[2,3-f][1]benzothiol-6-yl]-11-hydroxy-3-(2-phenylpentan-2-yl)-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-trien-9-one
• SMILES: CC/C=C(\SC)c1c2cc(C(C)c3ccccc3)sc2c(-c2ccc(CC(CC)CCCC)s2)c2cc(-c3sc(C(C)(CCC)c4ccccc4)c4c5c(sc34)C(=O)N(CCCC)C5O)sc12
• InChI: InChI=1S/C58H65NO2S6/c1-9-14-23-36(13-5)32-39-28-29-43(63-39)47-41-34-45(65-50(41)46(42(62-8)22-11-3)40-33-44(64-51(40)47)35(6)37-24-18-16-19-25-37)52-53-48(49-54(66-53)57(61)59(56(49)60)31-15-10-2)55(67-52)58(7,30-12-4)38-26-20-17-21-27-38/h16-22,24-29,33-36,56,60H,9-15,23,30-32H2,1-8H3/b42-22-
• InChIKey: NHCNYVYQKQZOPK-NJNWQDHISA-N
• XLogP: 19.17
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.56
LogP ≤ 5	19.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 10-butyl-5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-4-[(Z)-1-methylsulfanylbut-1-enyl]-2-(1-phenylethyl)thieno[2,3-f][1]benzothiol-6-yl]-11-hydroxy-3-(2-phenylpentan-2-yl)-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-trien-9-one?

The IUPAC name of 10-butyl-5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-4-[(Z)-1-methylsulfanylbut-1-enyl]-2-(1-phenylethyl)thieno[2,3-f][1]benzothiol-6-yl]-11-hydroxy-3-(2-phenylpentan-2-yl)-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-trien-9-one (CID 148625474) is 10-butyl-5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-4-[(Z)-1-methylsulfanylbut-1-enyl]-2-(1-phenylethyl)thieno[2,3-f][1]benzothiol-6-yl]-11-hydroxy-3-(2-phenylpentan-2-yl)-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-trien-9-one.

What is the SMILES notation for 10-butyl-5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-4-[(Z)-1-methylsulfanylbut-1-enyl]-2-(1-phenylethyl)thieno[2,3-f][1]benzothiol-6-yl]-11-hydroxy-3-(2-phenylpentan-2-yl)-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-trien-9-one?

The canonical SMILES for 10-butyl-5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-4-[(Z)-1-methylsulfanylbut-1-enyl]-2-(1-phenylethyl)thieno[2,3-f][1]benzothiol-6-yl]-11-hydroxy-3-(2-phenylpentan-2-yl)-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-trien-9-one is CC/C=C(\SC)c1c2cc(C(C)c3ccccc3)sc2c(-c2ccc(CC(CC)CCCC)s2)c2cc(-c3sc(C(C)(CCC)c4ccccc4)c4c5c(sc34)C(=O)N(CCCC)C5O)sc12.

What is the InChIKey of 10-butyl-5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-4-[(Z)-1-methylsulfanylbut-1-enyl]-2-(1-phenylethyl)thieno[2,3-f][1]benzothiol-6-yl]-11-hydroxy-3-(2-phenylpentan-2-yl)-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-trien-9-one?

The InChIKey is NHCNYVYQKQZOPK-NJNWQDHISA-N. The full InChI is InChI=1S/C58H65NO2S6/c1-9-14-23-36(13-5)32-39-28-29-43(63-39)47-41-34-45(65-50(41)46(42(62-8)22-11-3)40-33-44(64-51(40)47)35(6)37-24-18-16-19-25-37)52-53-48(49-54(66-53)57(61)59(56(49)60)31-15-10-2)55(67-52)58(7,30-12-4)38-26-20-17-21-27-38/h16-22,24-29,33-36,56,60H,9-15,23,30-32H2,1-8H3/b42-22-.

What are the key properties of 10-butyl-5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-4-[(Z)-1-methylsulfanylbut-1-enyl]-2-(1-phenylethyl)thieno[2,3-f][1]benzothiol-6-yl]-11-hydroxy-3-(2-phenylpentan-2-yl)-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-trien-9-one?

10-butyl-5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-4-[(Z)-1-methylsulfanylbut-1-enyl]-2-(1-phenylethyl)thieno[2,3-f][1]benzothiol-6-yl]-11-hydroxy-3-(2-phenylpentan-2-yl)-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-trien-9-one has a molecular weight of 1000.56 g/mol, XLogP of 19.17, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-butyl-5-[8-[5-(2-ethylhexyl)thiophen-2-yl]-4-[(Z)-1-methylsulfanylbut-1-enyl]-2-(1-phenylethyl)thieno[2,3-f][1]benzothiol-6-yl]-11-hydroxy-3-(2-phenylpentan-2-yl)-4,7-dithia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-trien-9-one is sourced from PubChem (CID 148625474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).