2,5-dihexyl-4-(4-methylthiophen-2-yl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

C28H36N2O2S2 — CID 58982896

IUPAC2,5-dihexyl-4-(4-methylthiophen-2-yl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCN1C(=O)C2=C(c3ccc(C)s3)N(CCCCCC)C(=O)C2=C1c1cc(C)cs1
InChIInChI=1S/C28H36N2O2S2/c1-5-7-9-11-15-29-25(21-14-13-20(4)34-21)23-24(28(29)32)26(22-17-19(3)18-33-22)30(27(23)31)16-12-10-8-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3
InChIKeyQJSGOHCUFRVCQW-UHFFFAOYSA-N
MW496.74 g/mol
LogP7.39
Rot. Bonds12

About 2,5-dihexyl-4-(4-methylthiophen-2-yl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione

2,5-dihexyl-4-(4-methylthiophen-2-yl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 58982896) has the molecular formula C28H36N2O2S2 and a molecular weight of 496.74 g/mol. Its IUPAC name is 2,5-dihexyl-4-(4-methylthiophen-2-yl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name2,5-dihexyl-4-(4-methylthiophen-2-yl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID58982896
Molecular FormulaC28H36N2O2S2
Molecular Weight496.74 g/mol
Exact Mass496.22
IUPAC Name2,5-dihexyl-4-(4-methylthiophen-2-yl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCCCCCN1C(=O)C2=C(c3ccc(C)s3)N(CCCCCC)C(=O)C2=C1c1cc(C)cs1
InChIInChI=1S/C28H36N2O2S2/c1-5-7-9-11-15-29-25(21-14-13-20(4)34-21)23-24(28(29)32)26(22-17-19(3)18-33-22)30(27(23)31)16-12-10-8-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3
InChIKeyQJSGOHCUFRVCQW-UHFFFAOYSA-N
XLogP7.39
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.74
LogP ≤ 57.39
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 2,5-dihexyl-4-(4-methylthiophen-2-yl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 2,5-dihexyl-4-(4-methylthiophen-2-yl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 58982896) is 2,5-dihexyl-4-(4-methylthiophen-2-yl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 2,5-dihexyl-4-(4-methylthiophen-2-yl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 2,5-dihexyl-4-(4-methylthiophen-2-yl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCCCCCN1C(=O)C2=C(c3ccc(C)s3)N(CCCCCC)C(=O)C2=C1c1cc(C)cs1.
What is the InChIKey of 2,5-dihexyl-4-(4-methylthiophen-2-yl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is QJSGOHCUFRVCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O2S2/c1-5-7-9-11-15-29-25(21-14-13-20(4)34-21)23-24(28(29)32)26(22-17-19(3)18-33-22)30(27(23)31)16-12-10-8-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3.
What are the key properties of 2,5-dihexyl-4-(4-methylthiophen-2-yl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
2,5-dihexyl-4-(4-methylthiophen-2-yl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 496.74 g/mol, XLogP of 7.39, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihexyl-4-(4-methylthiophen-2-yl)-1-(5-methylthiophen-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 58982896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).