1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)pyrrolo[3,4-c]pyrrole-3,6-dione

C38H54Br2N2O2S2 — CID 67416023

IUPAC1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCC(CCCC)CN1C(=O)C2=C(c3ccc(Br)s3)N(CC(CCCC)CCCCCC)C(=O)C2=C1c1ccc(Br)s1
InChIInChI=1S/C38H54Br2N2O2S2/c1-5-9-13-15-19-27(17-11-7-3)25-41-35(29-21-23-31(39)45-29)33-34(37(41)43)36(30-22-24-32(40)46-30)42(38(33)44)26-28(18-12-8-4)20-16-14-10-6-2/h21-24,27-28H,5-20,25-26H2,1-4H3
InChIKeyJLJXFNQGQGQPQC-UHFFFAOYSA-N
MW794.80 g/mol
LogP12.69
Rot. Bonds22

About 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)pyrrolo[3,4-c]pyrrole-3,6-dione

1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 67416023) has the molecular formula C38H54Br2N2O2S2 and a molecular weight of 794.80 g/mol. Its IUPAC name is 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID67416023
Molecular FormulaC38H54Br2N2O2S2
Molecular Weight794.80 g/mol
Exact Mass792.20
IUPAC Name1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCC(CCCC)CN1C(=O)C2=C(c3ccc(Br)s3)N(CC(CCCC)CCCCCC)C(=O)C2=C1c1ccc(Br)s1
InChIInChI=1S/C38H54Br2N2O2S2/c1-5-9-13-15-19-27(17-11-7-3)25-41-35(29-21-23-31(39)45-29)33-34(37(41)43)36(30-22-24-32(40)46-30)42(38(33)44)26-28(18-12-8-4)20-16-14-10-6-2/h21-24,27-28H,5-20,25-26H2,1-4H3
InChIKeyJLJXFNQGQGQPQC-UHFFFAOYSA-N
XLogP12.69
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.80
LogP ≤ 512.69
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-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 67416023) is 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCC(CCCC)CN1C(=O)C2=C(c3ccc(Br)s3)N(CC(CCCC)CCCCCC)C(=O)C2=C1c1ccc(Br)s1.
What is the InChIKey of 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is JLJXFNQGQGQPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54Br2N2O2S2/c1-5-9-13-15-19-27(17-11-7-3)25-41-35(29-21-23-31(39)45-29)33-34(37(41)43)36(30-22-24-32(40)46-30)42(38(33)44)26-28(18-12-8-4)20-16-14-10-6-2/h21-24,27-28H,5-20,25-26H2,1-4H3.
What are the key properties of 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)pyrrolo[3,4-c]pyrrole-3,6-dione?
1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 794.80 g/mol, XLogP of 12.69, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-butyloctyl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 67416023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).