2-(3-tert-butylphenyl)-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline

C34H29FN2O2 — CID 177075857

IUPAC2-(3-tert-butylphenyl)-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline
SMILESCC(C)(C)c1cccc(-c2cccc(-c3ccccc3-c3ccccc3-c3cccc([N+](=O)[O-])c3F)c2N)c1
InChIInChI=1S/C34H29FN2O2/c1-34(2,3)23-12-8-11-22(21-23)24-17-9-19-30(33(24)36)28-16-7-5-14-26(28)25-13-4-6-15-27(25)29-18-10-20-31(32(29)35)37(38)39/h4-21H,36H2,1-3H3
InChIKeyWAZUUUOGQIOUIP-UHFFFAOYSA-N
MW516.62 g/mol
LogP9.28
Rot. Bonds5

About 2-(3-tert-butylphenyl)-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline

2-(3-tert-butylphenyl)-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline (PubChem CID 177075857) has the molecular formula C34H29FN2O2 and a molecular weight of 516.62 g/mol. Its IUPAC name is 2-(3-tert-butylphenyl)-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline.

Molecular Properties

Compound Name2-(3-tert-butylphenyl)-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline
PubChem CID177075857
Molecular FormulaC34H29FN2O2
Molecular Weight516.62 g/mol
Exact Mass516.22
IUPAC Name2-(3-tert-butylphenyl)-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline
SMILESCC(C)(C)c1cccc(-c2cccc(-c3ccccc3-c3ccccc3-c3cccc([N+](=O)[O-])c3F)c2N)c1
InChIInChI=1S/C34H29FN2O2/c1-34(2,3)23-12-8-11-22(21-23)24-17-9-19-30(33(24)36)28-16-7-5-14-26(28)25-13-4-6-15-27(25)29-18-10-20-31(32(29)35)37(38)39/h4-21H,36H2,1-3H3
InChIKeyWAZUUUOGQIOUIP-UHFFFAOYSA-N
XLogP9.28
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-tert-butylphenyl)-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylphenyl)-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline?
The IUPAC name of 2-(3-tert-butylphenyl)-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline (CID 177075857) is 2-(3-tert-butylphenyl)-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline.
What is the SMILES notation for 2-(3-tert-butylphenyl)-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline?
The canonical SMILES for 2-(3-tert-butylphenyl)-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline is CC(C)(C)c1cccc(-c2cccc(-c3ccccc3-c3ccccc3-c3cccc([N+](=O)[O-])c3F)c2N)c1.
What is the InChIKey of 2-(3-tert-butylphenyl)-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline?
The InChIKey is WAZUUUOGQIOUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN2O2/c1-34(2,3)23-12-8-11-22(21-23)24-17-9-19-30(33(24)36)28-16-7-5-14-26(28)25-13-4-6-15-27(25)29-18-10-20-31(32(29)35)37(38)39/h4-21H,36H2,1-3H3.
What are the key properties of 2-(3-tert-butylphenyl)-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline?
2-(3-tert-butylphenyl)-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline has a molecular weight of 516.62 g/mol, XLogP of 9.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenyl)-6-[2-[2-(2-fluoro-3-nitrophenyl)phenyl]phenyl]aniline is sourced from PubChem (CID 177075857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).