2,5-bis(2-decyltetradecyl)-1,4-bis(2-thiophen-2-yl-1,3-thiazol-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

C68H106N4O2S4 — CID 58420910

About 2,5-bis(2-decyltetradecyl)-1,4-bis(2-thiophen-2-yl-1,3-thiazol-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-bis(2-decyltetradecyl)-1,4-bis(2-thiophen-2-yl-1,3-thiazol-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 58420910) has the molecular formula C68H106N4O2S4 and a molecular weight of 1139.89 g/mol. Its IUPAC name is 2,5-bis(2-decyltetradecyl)-1,4-bis(2-thiophen-2-yl-1,3-thiazol-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 2,5-bis(2-decyltetradecyl)-1,4-bis(2-thiophen-2-yl-1,3-thiazol-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 58420910
• Molecular Formula: C68H106N4O2S4
• Molecular Weight: 1139.89 g/mol
• Exact Mass: 1138.72
• IUPAC Name: 2,5-bis(2-decyltetradecyl)-1,4-bis(2-thiophen-2-yl-1,3-thiazol-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3cnc(-c4cccs4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1cnc(-c2cccs2)s1
• InChI: InChI=1S/C68H106N4O2S4/c1-5-9-13-17-21-25-27-31-35-39-45-55(43-37-33-29-23-19-15-11-7-3)53-71-63(59-51-69-65(77-59)57-47-41-49-75-57)61-62(67(71)73)64(60-52-70-66(78-60)58-48-42-50-76-58)72(68(61)74)54-56(44-38-34-30-24-20-16-12-8-4)46-40-36-32-28-26-22-18-14-10-6-2/h41-42,47-52,55-56H,5-40,43-46,53-54H2,1-4H3
• InChIKey: KVLQBVVZACVYSQ-UHFFFAOYSA-N
• XLogP: 22.78
• TPSA: 66.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 48
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1139.89
LogP ≤ 5	22.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-decyltetradecyl)-1,4-bis(2-thiophen-2-yl-1,3-thiazol-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 2,5-bis(2-decyltetradecyl)-1,4-bis(2-thiophen-2-yl-1,3-thiazol-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 58420910) is 2,5-bis(2-decyltetradecyl)-1,4-bis(2-thiophen-2-yl-1,3-thiazol-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.

What is the SMILES notation for 2,5-bis(2-decyltetradecyl)-1,4-bis(2-thiophen-2-yl-1,3-thiazol-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The canonical SMILES for 2,5-bis(2-decyltetradecyl)-1,4-bis(2-thiophen-2-yl-1,3-thiazol-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)C2=C(c3cnc(-c4cccs4)s3)N(CC(CCCCCCCCCC)CCCCCCCCCCCC)C(=O)C2=C1c1cnc(-c2cccs2)s1.

What is the InChIKey of 2,5-bis(2-decyltetradecyl)-1,4-bis(2-thiophen-2-yl-1,3-thiazol-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The InChIKey is KVLQBVVZACVYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H106N4O2S4/c1-5-9-13-17-21-25-27-31-35-39-45-55(43-37-33-29-23-19-15-11-7-3)53-71-63(59-51-69-65(77-59)57-47-41-49-75-57)61-62(67(71)73)64(60-52-70-66(78-60)58-48-42-50-76-58)72(68(61)74)54-56(44-38-34-30-24-20-16-12-8-4)46-40-36-32-28-26-22-18-14-10-6-2/h41-42,47-52,55-56H,5-40,43-46,53-54H2,1-4H3.

What are the key properties of 2,5-bis(2-decyltetradecyl)-1,4-bis(2-thiophen-2-yl-1,3-thiazol-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?

2,5-bis(2-decyltetradecyl)-1,4-bis(2-thiophen-2-yl-1,3-thiazol-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1139.89 g/mol, XLogP of 22.78, 48 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis(2-decyltetradecyl)-1,4-bis(2-thiophen-2-yl-1,3-thiazol-5-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 58420910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).