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

C26H26BrClN2O2 — CID 67236981

IUPAC2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine
SMILESCC(C)(C)c1ccc(N2C(c3ccc(Br)cc3)CCC2c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H26BrClN2O2/c1-26(2,3)19-7-11-21(12-8-19)29-23(17-4-9-20(27)10-5-17)14-15-24(29)18-6-13-22(28)25(16-18)30(31)32/h4-13,16,23-24H,14-15H2,1-3H3
InChIKeyIYZMTUNBSLJPAV-UHFFFAOYSA-N
MW513.86 g/mol
LogP8.39
Rot. Bonds4

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

2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine (PubChem CID 67236981) has the molecular formula C26H26BrClN2O2 and a molecular weight of 513.86 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine
PubChem CID67236981
Molecular FormulaC26H26BrClN2O2
Molecular Weight513.86 g/mol
Exact Mass512.09
IUPAC Name2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine
SMILESCC(C)(C)c1ccc(N2C(c3ccc(Br)cc3)CCC2c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H26BrClN2O2/c1-26(2,3)19-7-11-21(12-8-19)29-23(17-4-9-20(27)10-5-17)14-15-24(29)18-6-13-22(28)25(16-18)30(31)32/h4-13,16,23-24H,14-15H2,1-3H3
InChIKeyIYZMTUNBSLJPAV-UHFFFAOYSA-N
XLogP8.39
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.86
LogP ≤ 58.39
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-chloro-3-nitrophenyl)pyrrolidine?
The IUPAC name of 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine (CID 67236981) is 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine.
What is the SMILES notation for 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine?
The canonical SMILES for 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine is CC(C)(C)c1ccc(N2C(c3ccc(Br)cc3)CCC2c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine?
The InChIKey is IYZMTUNBSLJPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrClN2O2/c1-26(2,3)19-7-11-21(12-8-19)29-23(17-4-9-20(27)10-5-17)14-15-24(29)18-6-13-22(28)25(16-18)30(31)32/h4-13,16,23-24H,14-15H2,1-3H3.
What are the key properties of 2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine?
2-(4-bromophenyl)-1-(4-tert-butylphenyl)-5-(4-chloro-3-nitrophenyl)pyrrolidine has a molecular weight of 513.86 g/mol, XLogP of 8.39, 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-chloro-3-nitrophenyl)pyrrolidine is sourced from PubChem (CID 67236981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).