1,4-bis[2-(5-bromo-4-dodecylthiophen-2-yl)-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C76H120Br2N4O2S4 — CID 89023545

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

1,4-bis[2-(5-bromo-4-dodecylthiophen-2-yl)-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 89023545) has the molecular formula C76H120Br2N4O2S4 and a molecular weight of 1409.90 g/mol. Its IUPAC name is 1,4-bis[2-(5-bromo-4-dodecylthiophen-2-yl)-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 1,4-bis[2-(5-bromo-4-dodecylthiophen-2-yl)-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 89023545
• Molecular Formula: C76H120Br2N4O2S4
• Molecular Weight: 1409.90 g/mol
• Exact Mass: 1406.67
• IUPAC Name: 1,4-bis[2-(5-bromo-4-dodecylthiophen-2-yl)-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCCCCCCCc1cc(-c2ncc(C3=C4C(=O)N(CC(CCCCCC)CCCCCCCC)C(c5cnc(-c6cc(CCCCCCCCCCCC)c(Br)s6)s5)=C4C(=O)N3CC(CCCCCC)CCCCCCCC)s2)sc1Br
• InChI: InChI=1S/C76H120Br2N4O2S4/c1-7-13-19-25-29-31-33-35-39-45-51-61-53-63(85-71(61)77)73-79-55-65(87-73)69-67-68(76(84)81(69)57-59(47-41-23-17-11-5)49-43-37-27-21-15-9-3)70(82(75(67)83)58-60(48-42-24-18-12-6)50-44-38-28-22-16-10-4)66-56-80-74(88-66)64-54-62(72(78)86-64)52-46-40-36-34-32-30-26-20-14-8-2/h53-56,59-60H,7-52,57-58H2,1-6H3
• InChIKey: IBJURKMUVHPTEB-UHFFFAOYSA-N
• XLogP: 26.99
• TPSA: 66.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 54
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1409.90
LogP ≤ 5	26.99
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 1,4-bis[2-(5-bromo-4-dodecylthiophen-2-yl)-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 1,4-bis[2-(5-bromo-4-dodecylthiophen-2-yl)-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 89023545) is 1,4-bis[2-(5-bromo-4-dodecylthiophen-2-yl)-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

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

The canonical SMILES for 1,4-bis[2-(5-bromo-4-dodecylthiophen-2-yl)-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCCCc1cc(-c2ncc(C3=C4C(=O)N(CC(CCCCCC)CCCCCCCC)C(c5cnc(-c6cc(CCCCCCCCCCCC)c(Br)s6)s5)=C4C(=O)N3CC(CCCCCC)CCCCCCCC)s2)sc1Br.

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

The InChIKey is IBJURKMUVHPTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H120Br2N4O2S4/c1-7-13-19-25-29-31-33-35-39-45-51-61-53-63(85-71(61)77)73-79-55-65(87-73)69-67-68(76(84)81(69)57-59(47-41-23-17-11-5)49-43-37-27-21-15-9-3)70(82(75(67)83)58-60(48-42-24-18-12-6)50-44-38-28-22-16-10-4)66-56-80-74(88-66)64-54-62(72(78)86-64)52-46-40-36-34-32-30-26-20-14-8-2/h53-56,59-60H,7-52,57-58H2,1-6H3.

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

1,4-bis[2-(5-bromo-4-dodecylthiophen-2-yl)-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 1409.90 g/mol, XLogP of 26.99, 54 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-bis[2-(5-bromo-4-dodecylthiophen-2-yl)-1,3-thiazol-5-yl]-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 89023545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).