1-[4,8-bis(3-ethylheptyl)-2-(2-methylbutan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-5-octyl-3-propan-2-ylthieno[3,4-c]pyrrole-4,6-dione

C50H75NO2S3 — CID 123230443

About 1-[4,8-bis(3-ethylheptyl)-2-(2-methylbutan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-5-octyl-3-propan-2-ylthieno[3,4-c]pyrrole-4,6-dione

1-[4,8-bis(3-ethylheptyl)-2-(2-methylbutan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-5-octyl-3-propan-2-ylthieno[3,4-c]pyrrole-4,6-dione (PubChem CID 123230443) has the molecular formula C50H75NO2S3 and a molecular weight of 818.36 g/mol. Its IUPAC name is 1-[4,8-bis(3-ethylheptyl)-2-(2-methylbutan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-5-octyl-3-propan-2-ylthieno[3,4-c]pyrrole-4,6-dione.

Molecular Properties

• Compound Name: 1-[4,8-bis(3-ethylheptyl)-2-(2-methylbutan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-5-octyl-3-propan-2-ylthieno[3,4-c]pyrrole-4,6-dione
• PubChem CID: 123230443
• Molecular Formula: C50H75NO2S3
• Molecular Weight: 818.36 g/mol
• Exact Mass: 817.50
• IUPAC Name: 1-[4,8-bis(3-ethylheptyl)-2-(2-methylbutan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-5-octyl-3-propan-2-ylthieno[3,4-c]pyrrole-4,6-dione
• SMILES: CCCCCCCCN1C(=O)c2c(-c3cc4c(CCC(CC)CCCC)c5sc(C(C)(C)CC)cc5c(CCC(CC)CCCC)c4s3)sc(C(C)C)c2C1=O
• InChI: InChI=1S/C50H75NO2S3/c1-11-17-20-21-22-23-30-51-48(52)42-43(49(51)53)47(56-44(42)33(7)8)40-31-38-36(28-26-34(14-4)24-18-12-2)46-39(32-41(55-46)50(9,10)16-6)37(45(38)54-40)29-27-35(15-5)25-19-13-3/h31-35H,11-30H2,1-10H3
• InChIKey: JLHWKAKGCDKYNW-UHFFFAOYSA-N
• XLogP: 16.91
• TPSA: 37.38 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.36
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 1-[4,8-bis(3-ethylheptyl)-2-(2-methylbutan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-5-octyl-3-propan-2-ylthieno[3,4-c]pyrrole-4,6-dione?

The IUPAC name of 1-[4,8-bis(3-ethylheptyl)-2-(2-methylbutan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-5-octyl-3-propan-2-ylthieno[3,4-c]pyrrole-4,6-dione (CID 123230443) is 1-[4,8-bis(3-ethylheptyl)-2-(2-methylbutan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-5-octyl-3-propan-2-ylthieno[3,4-c]pyrrole-4,6-dione.

What is the SMILES notation for 1-[4,8-bis(3-ethylheptyl)-2-(2-methylbutan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-5-octyl-3-propan-2-ylthieno[3,4-c]pyrrole-4,6-dione?

The canonical SMILES for 1-[4,8-bis(3-ethylheptyl)-2-(2-methylbutan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-5-octyl-3-propan-2-ylthieno[3,4-c]pyrrole-4,6-dione is CCCCCCCCN1C(=O)c2c(-c3cc4c(CCC(CC)CCCC)c5sc(C(C)(C)CC)cc5c(CCC(CC)CCCC)c4s3)sc(C(C)C)c2C1=O.

What is the InChIKey of 1-[4,8-bis(3-ethylheptyl)-2-(2-methylbutan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-5-octyl-3-propan-2-ylthieno[3,4-c]pyrrole-4,6-dione?

The InChIKey is JLHWKAKGCDKYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H75NO2S3/c1-11-17-20-21-22-23-30-51-48(52)42-43(49(51)53)47(56-44(42)33(7)8)40-31-38-36(28-26-34(14-4)24-18-12-2)46-39(32-41(55-46)50(9,10)16-6)37(45(38)54-40)29-27-35(15-5)25-19-13-3/h31-35H,11-30H2,1-10H3.

What are the key properties of 1-[4,8-bis(3-ethylheptyl)-2-(2-methylbutan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-5-octyl-3-propan-2-ylthieno[3,4-c]pyrrole-4,6-dione?

1-[4,8-bis(3-ethylheptyl)-2-(2-methylbutan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-5-octyl-3-propan-2-ylthieno[3,4-c]pyrrole-4,6-dione has a molecular weight of 818.36 g/mol, XLogP of 16.91, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4,8-bis(3-ethylheptyl)-2-(2-methylbutan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-5-octyl-3-propan-2-ylthieno[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 123230443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).