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

C26H30Br2N2O2S2 — CID 66822894

IUPAC1,4-bis(5-bromothiophen-2-yl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCN1C(=O)C2=C(c3ccc(Br)s3)N(CCCCCC)C(=O)C2=C1c1ccc(Br)s1
InChIInChI=1S/C26H30Br2N2O2S2/c1-3-5-7-9-15-29-23(17-11-13-19(27)33-17)21-22(25(29)31)24(18-12-14-20(28)34-18)30(26(21)32)16-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3
InChIKeyYQCTVNXZEZYXMJ-UHFFFAOYSA-N
MW626.48 g/mol
LogP8.30
Rot. Bonds12

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

1,4-bis(5-bromothiophen-2-yl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 66822894) has the molecular formula C26H30Br2N2O2S2 and a molecular weight of 626.48 g/mol. Its IUPAC name is 1,4-bis(5-bromothiophen-2-yl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1,4-bis(5-bromothiophen-2-yl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID66822894
Molecular FormulaC26H30Br2N2O2S2
Molecular Weight626.48 g/mol
Exact Mass624.01
IUPAC Name1,4-bis(5-bromothiophen-2-yl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCN1C(=O)C2=C(c3ccc(Br)s3)N(CCCCCC)C(=O)C2=C1c1ccc(Br)s1
InChIInChI=1S/C26H30Br2N2O2S2/c1-3-5-7-9-15-29-23(17-11-13-19(27)33-17)21-22(25(29)31)24(18-12-14-20(28)34-18)30(26(21)32)16-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3
InChIKeyYQCTVNXZEZYXMJ-UHFFFAOYSA-N
XLogP8.30
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.48
LogP ≤ 58.30
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-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1,4-bis(5-bromothiophen-2-yl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione (CID 66822894) is 1,4-bis(5-bromothiophen-2-yl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1,4-bis(5-bromothiophen-2-yl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1,4-bis(5-bromothiophen-2-yl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCN1C(=O)C2=C(c3ccc(Br)s3)N(CCCCCC)C(=O)C2=C1c1ccc(Br)s1.
What is the InChIKey of 1,4-bis(5-bromothiophen-2-yl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is YQCTVNXZEZYXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Br2N2O2S2/c1-3-5-7-9-15-29-23(17-11-13-19(27)33-17)21-22(25(29)31)24(18-12-14-20(28)34-18)30(26(21)32)16-10-8-6-4-2/h11-14H,3-10,15-16H2,1-2H3.
What are the key properties of 1,4-bis(5-bromothiophen-2-yl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione?
1,4-bis(5-bromothiophen-2-yl)-2,5-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 626.48 g/mol, XLogP of 8.30, 12 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-dihexylpyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 66822894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).