2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-nitrophenyl)pyrrolidine

C26H27BrN2O2 — CID 67236768

IUPAC2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-nitrophenyl)pyrrolidine
SMILESCC(C)(C)c1ccc(N2C(c3ccc(Br)cc3)CCC2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H27BrN2O2/c1-26(2,3)20-8-14-22(15-9-20)28-24(18-4-10-21(27)11-5-18)16-17-25(28)19-6-12-23(13-7-19)29(30)31/h4-15,24-25H,16-17H2,1-3H3
InChIKeySTPYOGOKDRONBT-UHFFFAOYSA-N
MW479.42 g/mol
LogP7.74
Rot. Bonds4

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

2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-nitrophenyl)pyrrolidine (PubChem CID 67236768) has the molecular formula C26H27BrN2O2 and a molecular weight of 479.42 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-nitrophenyl)pyrrolidine
PubChem CID67236768
Molecular FormulaC26H27BrN2O2
Molecular Weight479.42 g/mol
Exact Mass478.13
IUPAC Name2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-nitrophenyl)pyrrolidine
SMILESCC(C)(C)c1ccc(N2C(c3ccc(Br)cc3)CCC2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C26H27BrN2O2/c1-26(2,3)20-8-14-22(15-9-20)28-24(18-4-10-21(27)11-5-18)16-17-25(28)19-6-12-23(13-7-19)29(30)31/h4-15,24-25H,16-17H2,1-3H3
InChIKeySTPYOGOKDRONBT-UHFFFAOYSA-N
XLogP7.74
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.42
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-nitrophenyl)pyrrolidine?
The IUPAC name of 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-nitrophenyl)pyrrolidine (CID 67236768) is 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-nitrophenyl)pyrrolidine.
What is the SMILES notation for 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-nitrophenyl)pyrrolidine?
The canonical SMILES for 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-nitrophenyl)pyrrolidine is CC(C)(C)c1ccc(N2C(c3ccc(Br)cc3)CCC2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-nitrophenyl)pyrrolidine?
The InChIKey is STPYOGOKDRONBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O2/c1-26(2,3)20-8-14-22(15-9-20)28-24(18-4-10-21(27)11-5-18)16-17-25(28)19-6-12-23(13-7-19)29(30)31/h4-15,24-25H,16-17H2,1-3H3.
What are the key properties of 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-nitrophenyl)pyrrolidine?
2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-nitrophenyl)pyrrolidine has a molecular weight of 479.42 g/mol, XLogP of 7.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-nitrophenyl)pyrrolidine is sourced from PubChem (CID 67236768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).