2,5-dioctyl-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione

C42H62B2N2O6S2 — CID 132918185

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

2,5-dioctyl-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 132918185) has the molecular formula C42H62B2N2O6S2 and a molecular weight of 776.72 g/mol. Its IUPAC name is 2,5-dioctyl-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 2,5-dioctyl-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 132918185
• Molecular Formula: C42H62B2N2O6S2
• Molecular Weight: 776.72 g/mol
• Exact Mass: 776.42
• IUPAC Name: 2,5-dioctyl-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCCCN1C(=O)C2=C(c3ccc(B4OC(C)(C)C(C)(C)O4)s3)N(CCCCCCCC)C(=O)C2=C1c1ccc(B2OC(C)(C)C(C)(C)O2)s1
• InChI: InChI=1S/C42H62B2N2O6S2/c1-11-13-15-17-19-21-27-45-35(29-23-25-31(53-29)43-49-39(3,4)40(5,6)50-43)33-34(37(45)47)36(46(38(33)48)28-22-20-18-16-14-12-2)30-24-26-32(54-30)44-51-41(7,8)42(9,10)52-44/h23-26H,11-22,27-28H2,1-10H3
• InChIKey: PPAONHNMDMGLHN-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 77.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.72
LogP ≤ 5	8.94
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'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2,5-dioctyl-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione (CID 132918185) is 2,5-dioctyl-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione.

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

The canonical SMILES for 2,5-dioctyl-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCN1C(=O)C2=C(c3ccc(B4OC(C)(C)C(C)(C)O4)s3)N(CCCCCCCC)C(=O)C2=C1c1ccc(B2OC(C)(C)C(C)(C)O2)s1.

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

The InChIKey is PPAONHNMDMGLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62B2N2O6S2/c1-11-13-15-17-19-21-27-45-35(29-23-25-31(53-29)43-49-39(3,4)40(5,6)50-43)33-34(37(45)47)36(46(38(33)48)28-22-20-18-16-14-12-2)30-24-26-32(54-30)44-51-41(7,8)42(9,10)52-44/h23-26H,11-22,27-28H2,1-10H3.

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

2,5-dioctyl-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 776.72 g/mol, XLogP of 8.94, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dioctyl-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 132918185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).