3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1H-pyrrolo[3,4-c]pyrrol-4-one

C30H40Br2N2OS2 — CID 130222179

About 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1H-pyrrolo[3,4-c]pyrrol-4-one

3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 130222179) has the molecular formula C30H40Br2N2OS2 and a molecular weight of 668.61 g/mol. Its IUPAC name is 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

• Compound Name: 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1H-pyrrolo[3,4-c]pyrrol-4-one
• PubChem CID: 130222179
• Molecular Formula: C30H40Br2N2OS2
• Molecular Weight: 668.61 g/mol
• Exact Mass: 666.09
• IUPAC Name: 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1H-pyrrolo[3,4-c]pyrrol-4-one
• SMILES: CCCCC(CC)CN1CC2=C(c3ccc(Br)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(Br)s1
• InChI: InChI=1S/C30H40Br2N2OS2/c1-5-9-11-20(7-3)17-33-19-22-27(29(33)24-14-16-26(32)37-24)30(35)34(18-21(8-4)12-10-6-2)28(22)23-13-15-25(31)36-23/h13-16,20-21H,5-12,17-19H2,1-4H3
• InChIKey: YPOXOEDMSYGANJ-UHFFFAOYSA-N
• XLogP: 10.05
• TPSA: 23.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.61
LogP ≤ 5	10.05
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'}

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1H-pyrrolo[3,4-c]pyrrol-4-one?

The IUPAC name of 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 130222179) is 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1H-pyrrolo[3,4-c]pyrrol-4-one.

What is the SMILES notation for 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1H-pyrrolo[3,4-c]pyrrol-4-one?

The canonical SMILES for 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1H-pyrrolo[3,4-c]pyrrol-4-one is CCCCC(CC)CN1CC2=C(c3ccc(Br)s3)N(CC(CC)CCCC)C(=O)C2=C1c1ccc(Br)s1.

What is the InChIKey of 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1H-pyrrolo[3,4-c]pyrrol-4-one?

The InChIKey is YPOXOEDMSYGANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40Br2N2OS2/c1-5-9-11-20(7-3)17-33-19-22-27(29(33)24-14-16-26(32)37-24)30(35)34(18-21(8-4)12-10-6-2)28(22)23-13-15-25(31)36-23/h13-16,20-21H,5-12,17-19H2,1-4H3.

What are the key properties of 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1H-pyrrolo[3,4-c]pyrrol-4-one?

3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 668.61 g/mol, XLogP of 10.05, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-bis(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 130222179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).