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

C28H30Cl2N2O2 — CID 58455876

IUPAC1,4-bis(4-chlorophenyl)-2,5-bis(2-methylbutan-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCC(C)(C)N1C(=O)C2=C(c3ccc(Cl)cc3)N(C(C)(C)CC)C(=O)C2=C1c1ccc(Cl)cc1
InChIInChI=1S/C28H30Cl2N2O2/c1-7-27(3,4)31-23(17-9-13-19(29)14-10-17)21-22(25(31)33)24(18-11-15-20(30)16-12-18)32(26(21)34)28(5,6)8-2/h9-16H,7-8H2,1-6H3
InChIKeyAPSODUBDVJCJRW-UHFFFAOYSA-N
MW497.47 g/mol
LogP7.18
Rot. Bonds6

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

1,4-bis(4-chlorophenyl)-2,5-bis(2-methylbutan-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (PubChem CID 58455876) has the molecular formula C28H30Cl2N2O2 and a molecular weight of 497.47 g/mol. Its IUPAC name is 1,4-bis(4-chlorophenyl)-2,5-bis(2-methylbutan-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.

Molecular Properties

Compound Name1,4-bis(4-chlorophenyl)-2,5-bis(2-methylbutan-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
PubChem CID58455876
Molecular FormulaC28H30Cl2N2O2
Molecular Weight497.47 g/mol
Exact Mass496.17
IUPAC Name1,4-bis(4-chlorophenyl)-2,5-bis(2-methylbutan-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione
SMILESCCC(C)(C)N1C(=O)C2=C(c3ccc(Cl)cc3)N(C(C)(C)CC)C(=O)C2=C1c1ccc(Cl)cc1
InChIInChI=1S/C28H30Cl2N2O2/c1-7-27(3,4)31-23(17-9-13-19(29)14-10-17)21-22(25(31)33)24(18-11-15-20(30)16-12-18)32(26(21)34)28(5,6)8-2/h9-16H,7-8H2,1-6H3
InChIKeyAPSODUBDVJCJRW-UHFFFAOYSA-N
XLogP7.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4-chlorophenyl)-2,5-bis(2-methylbutan-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The IUPAC name of 1,4-bis(4-chlorophenyl)-2,5-bis(2-methylbutan-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione (CID 58455876) is 1,4-bis(4-chlorophenyl)-2,5-bis(2-methylbutan-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione.
What is the SMILES notation for 1,4-bis(4-chlorophenyl)-2,5-bis(2-methylbutan-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The canonical SMILES for 1,4-bis(4-chlorophenyl)-2,5-bis(2-methylbutan-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is CCC(C)(C)N1C(=O)C2=C(c3ccc(Cl)cc3)N(C(C)(C)CC)C(=O)C2=C1c1ccc(Cl)cc1.
What is the InChIKey of 1,4-bis(4-chlorophenyl)-2,5-bis(2-methylbutan-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
The InChIKey is APSODUBDVJCJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O2/c1-7-27(3,4)31-23(17-9-13-19(29)14-10-17)21-22(25(31)33)24(18-11-15-20(30)16-12-18)32(26(21)34)28(5,6)8-2/h9-16H,7-8H2,1-6H3.
What are the key properties of 1,4-bis(4-chlorophenyl)-2,5-bis(2-methylbutan-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione?
1,4-bis(4-chlorophenyl)-2,5-bis(2-methylbutan-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione has a molecular weight of 497.47 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4-chlorophenyl)-2,5-bis(2-methylbutan-2-yl)pyrrolo[3,4-c]pyrrole-3,6-dione is sourced from PubChem (CID 58455876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).