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

C26H26ClN3O4 — CID 86649117

IUPAC1-(4-tert-butylphenyl)-2-(4-chloro-3-nitrophenyl)-5-(4-nitrophenyl)pyrrolidine
SMILESCC(C)(C)c1ccc(N2C(c3ccc([N+](=O)[O-])cc3)CCC2c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H26ClN3O4/c1-26(2,3)19-7-11-20(12-8-19)28-23(17-4-9-21(10-5-17)29(31)32)14-15-24(28)18-6-13-22(27)25(16-18)30(33)34/h4-13,16,23-24H,14-15H2,1-3H3
InChIKeyMDEWOVMYUNGBDF-UHFFFAOYSA-N
MW479.96 g/mol
LogP7.54
Rot. Bonds5

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

1-(4-tert-butylphenyl)-2-(4-chloro-3-nitrophenyl)-5-(4-nitrophenyl)pyrrolidine (PubChem CID 86649117) has the molecular formula C26H26ClN3O4 and a molecular weight of 479.96 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(4-chloro-3-nitrophenyl)-5-(4-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(4-chloro-3-nitrophenyl)-5-(4-nitrophenyl)pyrrolidine
PubChem CID86649117
Molecular FormulaC26H26ClN3O4
Molecular Weight479.96 g/mol
Exact Mass479.16
IUPAC Name1-(4-tert-butylphenyl)-2-(4-chloro-3-nitrophenyl)-5-(4-nitrophenyl)pyrrolidine
SMILESCC(C)(C)c1ccc(N2C(c3ccc([N+](=O)[O-])cc3)CCC2c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H26ClN3O4/c1-26(2,3)19-7-11-20(12-8-19)28-23(17-4-9-21(10-5-17)29(31)32)14-15-24(28)18-6-13-22(27)25(16-18)30(33)34/h4-13,16,23-24H,14-15H2,1-3H3
InChIKeyMDEWOVMYUNGBDF-UHFFFAOYSA-N
XLogP7.54
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.96
LogP ≤ 57.54
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-(4-chloro-3-nitrophenyl)-5-(4-nitrophenyl)pyrrolidine?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(4-chloro-3-nitrophenyl)-5-(4-nitrophenyl)pyrrolidine (CID 86649117) is 1-(4-tert-butylphenyl)-2-(4-chloro-3-nitrophenyl)-5-(4-nitrophenyl)pyrrolidine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(4-chloro-3-nitrophenyl)-5-(4-nitrophenyl)pyrrolidine?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(4-chloro-3-nitrophenyl)-5-(4-nitrophenyl)pyrrolidine is CC(C)(C)c1ccc(N2C(c3ccc([N+](=O)[O-])cc3)CCC2c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(4-chloro-3-nitrophenyl)-5-(4-nitrophenyl)pyrrolidine?
The InChIKey is MDEWOVMYUNGBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O4/c1-26(2,3)19-7-11-20(12-8-19)28-23(17-4-9-21(10-5-17)29(31)32)14-15-24(28)18-6-13-22(27)25(16-18)30(33)34/h4-13,16,23-24H,14-15H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-(4-chloro-3-nitrophenyl)-5-(4-nitrophenyl)pyrrolidine?
1-(4-tert-butylphenyl)-2-(4-chloro-3-nitrophenyl)-5-(4-nitrophenyl)pyrrolidine has a molecular weight of 479.96 g/mol, XLogP of 7.54, 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-(4-chloro-3-nitrophenyl)-5-(4-nitrophenyl)pyrrolidine is sourced from PubChem (CID 86649117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).