1-(4-tert-butylphenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine

C26H25Cl2N3O4 — CID 58226818

IUPAC1-(4-tert-butylphenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine
SMILESCC(C)(C)c1ccc(N2C(c3ccc(Cl)c([N+](=O)[O-])c3)CCC2c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H25Cl2N3O4/c1-26(2,3)18-6-8-19(9-7-18)29-22(16-4-10-20(27)24(14-16)30(32)33)12-13-23(29)17-5-11-21(28)25(15-17)31(34)35/h4-11,14-15,22-23H,12-13H2,1-3H3
InChIKeyQZTWPXDVKQTORM-UHFFFAOYSA-N
MW514.41 g/mol
LogP8.19
Rot. Bonds5

About 1-(4-tert-butylphenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine

1-(4-tert-butylphenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine (PubChem CID 58226818) has the molecular formula C26H25Cl2N3O4 and a molecular weight of 514.41 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine
PubChem CID58226818
Molecular FormulaC26H25Cl2N3O4
Molecular Weight514.41 g/mol
Exact Mass513.12
IUPAC Name1-(4-tert-butylphenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine
SMILESCC(C)(C)c1ccc(N2C(c3ccc(Cl)c([N+](=O)[O-])c3)CCC2c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H25Cl2N3O4/c1-26(2,3)18-6-8-19(9-7-18)29-22(16-4-10-20(27)24(14-16)30(32)33)12-13-23(29)17-5-11-21(28)25(15-17)31(34)35/h4-11,14-15,22-23H,12-13H2,1-3H3
InChIKeyQZTWPXDVKQTORM-UHFFFAOYSA-N
XLogP8.19
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.41
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine?
The IUPAC name of 1-(4-tert-butylphenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine (CID 58226818) is 1-(4-tert-butylphenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine?
The canonical SMILES for 1-(4-tert-butylphenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine is CC(C)(C)c1ccc(N2C(c3ccc(Cl)c([N+](=O)[O-])c3)CCC2c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine?
The InChIKey is QZTWPXDVKQTORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O4/c1-26(2,3)18-6-8-19(9-7-18)29-22(16-4-10-20(27)24(14-16)30(32)33)12-13-23(29)17-5-11-21(28)25(15-17)31(34)35/h4-11,14-15,22-23H,12-13H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine?
1-(4-tert-butylphenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine has a molecular weight of 514.41 g/mol, XLogP of 8.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2,5-bis(4-chloro-3-nitrophenyl)pyrrolidine is sourced from PubChem (CID 58226818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).