1,4-bis(5-bromofuran-2-yl)-2,5-didecylpyrrolo[3,4-c]pyrrole-3,6-dione

C34H46Br2N2O4 — CID 66974070

IUPAC1,4-bis(5-bromofuran-2-yl)-2,5-didecylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCN1C(=O)C2=C(c3ccc(Br)o3)N(CCCCCCCCCC)C(=O)C2=C1c1ccc(Br)o1
InChIInChI=1S/C34H46Br2N2O4/c1-3-5-7-9-11-13-15-17-23-37-31(25-19-21-27(35)41-25)29-30(33(37)39)32(26-20-22-28(36)42-26)38(34(29)40)24-18-16-14-12-10-8-6-4-2/h19-22H,3-18,23-24H2,1-2H3
InChIKeyXTKQSVQRXYQREJ-UHFFFAOYSA-N
MW706.56 g/mol
LogP10.49
Rot. Bonds20

About 1,4-bis(5-bromofuran-2-yl)-2,5-didecylpyrrolo[3,4-c]pyrrole-3,6-dione

1,4-bis(5-bromofuran-2-yl)-2,5-didecylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 66974070) has the molecular formula C34H46Br2N2O4 and a molecular weight of 706.56 g/mol. Its IUPAC name is 1,4-bis(5-bromofuran-2-yl)-2,5-didecylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1,4-bis(5-bromofuran-2-yl)-2,5-didecylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID66974070
Molecular FormulaC34H46Br2N2O4
Molecular Weight706.56 g/mol
Exact Mass704.18
IUPAC Name1,4-bis(5-bromofuran-2-yl)-2,5-didecylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCCCCCN1C(=O)C2=C(c3ccc(Br)o3)N(CCCCCCCCCC)C(=O)C2=C1c1ccc(Br)o1
InChIInChI=1S/C34H46Br2N2O4/c1-3-5-7-9-11-13-15-17-23-37-31(25-19-21-27(35)41-25)29-30(33(37)39)32(26-20-22-28(36)42-26)38(34(29)40)24-18-16-14-12-10-8-6-4-2/h19-22H,3-18,23-24H2,1-2H3
InChIKeyXTKQSVQRXYQREJ-UHFFFAOYSA-N
XLogP10.49
TPSA66.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.56
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(5-bromofuran-2-yl)-2,5-didecylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1,4-bis(5-bromofuran-2-yl)-2,5-didecylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 66974070) is 1,4-bis(5-bromofuran-2-yl)-2,5-didecylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1,4-bis(5-bromofuran-2-yl)-2,5-didecylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1,4-bis(5-bromofuran-2-yl)-2,5-didecylpyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCCCCCN1C(=O)C2=C(c3ccc(Br)o3)N(CCCCCCCCCC)C(=O)C2=C1c1ccc(Br)o1.
What is the InChIKey of 1,4-bis(5-bromofuran-2-yl)-2,5-didecylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is XTKQSVQRXYQREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46Br2N2O4/c1-3-5-7-9-11-13-15-17-23-37-31(25-19-21-27(35)41-25)29-30(33(37)39)32(26-20-22-28(36)42-26)38(34(29)40)24-18-16-14-12-10-8-6-4-2/h19-22H,3-18,23-24H2,1-2H3.
What are the key properties of 1,4-bis(5-bromofuran-2-yl)-2,5-didecylpyrrolo[3,4-c]pyrrole-3,6-dione?
1,4-bis(5-bromofuran-2-yl)-2,5-didecylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 706.56 g/mol, XLogP of 10.49, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(5-bromofuran-2-yl)-2,5-didecylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 66974070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).