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

C35H44Br2N2O2 — CID 102053269

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

1-[4-(bromomethyl)phenyl]-4-(4-bromophenyl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 102053269) has the molecular formula C35H44Br2N2O2 and a molecular weight of 684.56 g/mol. Its IUPAC name is 1-[4-(bromomethyl)phenyl]-4-(4-bromophenyl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

• Compound Name: 1-[4-(bromomethyl)phenyl]-4-(4-bromophenyl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione
• PubChem CID: 102053269
• Molecular Formula: C35H44Br2N2O2
• Molecular Weight: 684.56 g/mol
• Exact Mass: 682.18
• IUPAC Name: 1-[4-(bromomethyl)phenyl]-4-(4-bromophenyl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione
• SMILES: CCCCCCCCN1C(=O)C2=C(c3ccc(CBr)cc3)N(CCCCCCCC)C(=O)C2=C1c1ccc(Br)cc1
• InChI: InChI=1S/C35H44Br2N2O2/c1-3-5-7-9-11-13-23-38-32(27-17-15-26(25-36)16-18-27)30-31(35(38)41)33(28-19-21-29(37)22-20-28)39(34(30)40)24-14-12-10-8-6-4-2/h15-22H,3-14,23-25H2,1-2H3
• InChIKey: JXTBXQNYICQGJL-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 40.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.56
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)phenyl]-4-(4-bromophenyl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione?

The IUPAC name of 1-[4-(bromomethyl)phenyl]-4-(4-bromophenyl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 102053269) is 1-[4-(bromomethyl)phenyl]-4-(4-bromophenyl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione.

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

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

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

The InChIKey is JXTBXQNYICQGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44Br2N2O2/c1-3-5-7-9-11-13-23-38-32(27-17-15-26(25-36)16-18-27)30-31(35(38)41)33(28-19-21-29(37)22-20-28)39(34(30)40)24-14-12-10-8-6-4-2/h15-22H,3-14,23-25H2,1-2H3.

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

1-[4-(bromomethyl)phenyl]-4-(4-bromophenyl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 684.56 g/mol, XLogP of 9.87, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(bromomethyl)phenyl]-4-(4-bromophenyl)-2,5-dioctylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 102053269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).