4-(4-bromophenyl)-1-[4-(1,3-dioxolan-2-yl)phenyl]-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione

C37H47BrN2O4 — CID 102053266

About 4-(4-bromophenyl)-1-[4-(1,3-dioxolan-2-yl)phenyl]-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione

4-(4-bromophenyl)-1-[4-(1,3-dioxolan-2-yl)phenyl]-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 102053266) has the molecular formula C37H47BrN2O4 and a molecular weight of 663.70 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-[4-(1,3-dioxolan-2-yl)phenyl]-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-1-[4-(1,3-dioxolan-2-yl)phenyl]-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 102053266
• Molecular Formula: C37H47BrN2O4
• Molecular Weight: 663.70 g/mol
• Exact Mass: 662.27
• IUPAC Name: 4-(4-bromophenyl)-1-[4-(1,3-dioxolan-2-yl)phenyl]-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCCCN1C(=O)C2=C(c3ccc(C4OCCO4)cc3)N(CCCCCCCC)C(=O)C2=C1c1ccc(Br)cc1
• InChI: InChI=1S/C37H47BrN2O4/c1-3-5-7-9-11-13-23-39-33(27-15-17-29(18-16-27)37-43-25-26-44-37)31-32(36(39)42)34(28-19-21-30(38)22-20-28)40(35(31)41)24-14-12-10-8-6-4-2/h15-22,37H,3-14,23-26H2,1-2H3
• InChIKey: PBXMTCXDTYMYJA-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.70
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 4-(4-bromophenyl)-1-[4-(1,3-dioxolan-2-yl)phenyl]-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 4-(4-bromophenyl)-1-[4-(1,3-dioxolan-2-yl)phenyl]-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 102053266) is 4-(4-bromophenyl)-1-[4-(1,3-dioxolan-2-yl)phenyl]-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione.

What is the SMILES notation for 4-(4-bromophenyl)-1-[4-(1,3-dioxolan-2-yl)phenyl]-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione?

The canonical SMILES for 4-(4-bromophenyl)-1-[4-(1,3-dioxolan-2-yl)phenyl]-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCN1C(=O)C2=C(c3ccc(C4OCCO4)cc3)N(CCCCCCCC)C(=O)C2=C1c1ccc(Br)cc1.

What is the InChIKey of 4-(4-bromophenyl)-1-[4-(1,3-dioxolan-2-yl)phenyl]-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione?

The InChIKey is PBXMTCXDTYMYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47BrN2O4/c1-3-5-7-9-11-13-23-39-33(27-15-17-29(18-16-27)37-43-25-26-44-37)31-32(36(39)42)34(28-19-21-30(38)22-20-28)40(35(31)41)24-14-12-10-8-6-4-2/h15-22,37H,3-14,23-26H2,1-2H3.

What are the key properties of 4-(4-bromophenyl)-1-[4-(1,3-dioxolan-2-yl)phenyl]-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione?

4-(4-bromophenyl)-1-[4-(1,3-dioxolan-2-yl)phenyl]-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 663.70 g/mol, XLogP of 9.02, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-1-[4-(1,3-dioxolan-2-yl)phenyl]-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 102053266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).