4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylaniline

C36H43N — CID 171730460

IUPAC4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylaniline
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(C(C)(C)C)cc(-c4ccccc4)c3N)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C36H43N/c1-34(2,3)28-19-27(20-29(21-28)35(4,5)6)25-16-13-17-26(18-25)32-23-30(36(7,8)9)22-31(33(32)37)24-14-11-10-12-15-24/h10-23H,37H2,1-9H3
InChIKeyQQHSMRHRWSODCJ-UHFFFAOYSA-N
MW489.75 g/mol
LogP10.16
Rot. Bonds3

About 4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylaniline

4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylaniline (PubChem CID 171730460) has the molecular formula C36H43N and a molecular weight of 489.75 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylaniline.

Molecular Properties

Compound Name4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylaniline
PubChem CID171730460
Molecular FormulaC36H43N
Molecular Weight489.75 g/mol
Exact Mass489.34
IUPAC Name4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylaniline
SMILESCC(C)(C)c1cc(-c2cccc(-c3cc(C(C)(C)C)cc(-c4ccccc4)c3N)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C36H43N/c1-34(2,3)28-19-27(20-29(21-28)35(4,5)6)25-16-13-17-26(18-25)32-23-30(36(7,8)9)22-31(33(32)37)24-14-11-10-12-15-24/h10-23H,37H2,1-9H3
InChIKeyQQHSMRHRWSODCJ-UHFFFAOYSA-N
XLogP10.16
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.75
LogP ≤ 510.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylaniline with MolForge

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

Launch Full Analysis

Related Compounds

1-(3-tert-butylphenyl)-3,5-bis(2-phenylphenyl)benzene
CID 140865937
2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)aniline
CID 177078236
2,6-bis(3,5-ditert-butylphenyl)-4-[3-(3,5-ditert-butylphenyl)phenyl]pyridine
CID 158776807
1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]-2,6-diphenylanthracene-9,10-diamine
CID 175098676
2-[3-(3-tert-butylphenyl)phenyl]-1,3,5-triphenylbenzene
CID 140865935
2,8-ditert-butyl-4,6-bis[3-(3,5-diphenylphenyl)phenyl]dibenzothiophene
CID 139312523
2,4,6-tris(4-phenylphenyl)aniline
CID 4248420
4-tert-butyl-N-[3-tert-butyl-5-(3-tert-butylphenyl)phenyl]-2,6-diphenylaniline
CID 175535490
2,4-bis(3,5-ditert-butylphenyl)-6-[3-(3,5-ditert-butylphenyl)phenyl]-1,3,5-triazine
CID 157308201
4-tert-butyl-2-(3-tert-butylphenyl)aniline
CID 66813837
1,2-bis(3-tert-butylphenyl)benzene
CID 164767999
tert-butylbenzene;1-tert-butyl-3-phenylbenzene;1-tert-butyl-4-phenylbenzene;1-tert-butyl-3-(3-phenylphenyl)benzene;1-tert-butyl-3-(4-phenylphenyl)benzene;1-tert-butyl-4-(3-phenylphenyl)benzene;1-tert-butyl-4-(4-phenylphenyl)benzene;1,4-ditert-butylbenzene
CID 162095144

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylaniline?
The IUPAC name of 4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylaniline (CID 171730460) is 4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylaniline.
What is the SMILES notation for 4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylaniline?
The canonical SMILES for 4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylaniline is CC(C)(C)c1cc(-c2cccc(-c3cc(C(C)(C)C)cc(-c4ccccc4)c3N)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylaniline?
The InChIKey is QQHSMRHRWSODCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N/c1-34(2,3)28-19-27(20-29(21-28)35(4,5)6)25-16-13-17-26(18-25)32-23-30(36(7,8)9)22-31(33(32)37)24-14-11-10-12-15-24/h10-23H,37H2,1-9H3.
What are the key properties of 4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylaniline?
4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylaniline has a molecular weight of 489.75 g/mol, XLogP of 10.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[3-(3,5-ditert-butylphenyl)phenyl]-6-phenylaniline is sourced from PubChem (CID 171730460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).