4-tert-butyl-N-[3-tert-butyl-5-(3-tert-butylphenyl)phenyl]-2,6-diphenylaniline

C42H47N — CID 175535490

IUPAC4-tert-butyl-N-[3-tert-butyl-5-(3-tert-butylphenyl)phenyl]-2,6-diphenylaniline
SMILESCC(C)(C)c1cccc(-c2cc(Nc3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C42H47N/c1-40(2,3)33-22-16-21-31(23-33)32-24-34(41(4,5)6)26-36(25-32)43-39-37(29-17-12-10-13-18-29)27-35(42(7,8)9)28-38(39)30-19-14-11-15-20-30/h10-28,43H,1-9H3
InChIKeyXQKSVYYYXHEYAC-UHFFFAOYSA-N
MW565.85 g/mol
LogP12.32
Rot. Bonds5

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

4-tert-butyl-N-[3-tert-butyl-5-(3-tert-butylphenyl)phenyl]-2,6-diphenylaniline (PubChem CID 175535490) has the molecular formula C42H47N and a molecular weight of 565.85 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-tert-butyl-5-(3-tert-butylphenyl)phenyl]-2,6-diphenylaniline.

Molecular Properties

Compound Name4-tert-butyl-N-[3-tert-butyl-5-(3-tert-butylphenyl)phenyl]-2,6-diphenylaniline
PubChem CID175535490
Molecular FormulaC42H47N
Molecular Weight565.85 g/mol
Exact Mass565.37
IUPAC Name4-tert-butyl-N-[3-tert-butyl-5-(3-tert-butylphenyl)phenyl]-2,6-diphenylaniline
SMILESCC(C)(C)c1cccc(-c2cc(Nc3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)cc(C(C)(C)C)c2)c1
InChIInChI=1S/C42H47N/c1-40(2,3)33-22-16-21-31(23-33)32-24-34(41(4,5)6)26-36(25-32)43-39-37(29-17-12-10-13-18-29)27-35(42(7,8)9)28-38(39)30-19-14-11-15-20-30/h10-28,43H,1-9H3
InChIKeyXQKSVYYYXHEYAC-UHFFFAOYSA-N
XLogP12.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.85
LogP ≤ 512.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4,4'-Bis(1,1,3,3-tetramethylbutyl)diphenylamine
CID 85069
Benzenamine, 4-(1-methyl-1-phenylethyl)-N-[4-(1-methyl-1-phenylethyl)phenyl]-
CID 82343
N,N'-Di(2-naphthyl)-p-phenylenediamine
CID 7142
1,2-Dihydro-2,2,4-trimethyl-6-phenylquinoline
CID 77098
Xylidine
CID 56846457
N,N'-Diphenylbenzidine
CID 68280
1-Naphthalenamine, N-(dodecylphenyl)-
CID 116650
6,6'-Methylenebis(1,2-dihydro-2,2,4-trimethylquinoline)
CID 99342
(2,4,4-Trimethylpentyl)-N-phenyl-1-naphthylamine
CID 121494093
(Phenanthren-9-yl)-phenyl-amine
CID 9943327
N-(p-Tolyl)-1-naphthylamine
CID 235835
[1,1'-Biphenyl]-4,4'-diamine, N4,N4'-bis(3-methylphenyl)-N4,N4'-diphenyl-
CID 103315

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-tert-butyl-5-(3-tert-butylphenyl)phenyl]-2,6-diphenylaniline?
The IUPAC name of 4-tert-butyl-N-[3-tert-butyl-5-(3-tert-butylphenyl)phenyl]-2,6-diphenylaniline (CID 175535490) is 4-tert-butyl-N-[3-tert-butyl-5-(3-tert-butylphenyl)phenyl]-2,6-diphenylaniline.
What is the SMILES notation for 4-tert-butyl-N-[3-tert-butyl-5-(3-tert-butylphenyl)phenyl]-2,6-diphenylaniline?
The canonical SMILES for 4-tert-butyl-N-[3-tert-butyl-5-(3-tert-butylphenyl)phenyl]-2,6-diphenylaniline is CC(C)(C)c1cccc(-c2cc(Nc3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)cc(C(C)(C)C)c2)c1.
What is the InChIKey of 4-tert-butyl-N-[3-tert-butyl-5-(3-tert-butylphenyl)phenyl]-2,6-diphenylaniline?
The InChIKey is XQKSVYYYXHEYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N/c1-40(2,3)33-22-16-21-31(23-33)32-24-34(41(4,5)6)26-36(25-32)43-39-37(29-17-12-10-13-18-29)27-35(42(7,8)9)28-38(39)30-19-14-11-15-20-30/h10-28,43H,1-9H3.
What are the key properties of 4-tert-butyl-N-[3-tert-butyl-5-(3-tert-butylphenyl)phenyl]-2,6-diphenylaniline?
4-tert-butyl-N-[3-tert-butyl-5-(3-tert-butylphenyl)phenyl]-2,6-diphenylaniline has a molecular weight of 565.85 g/mol, XLogP of 12.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-tert-butyl-5-(3-tert-butylphenyl)phenyl]-2,6-diphenylaniline is sourced from PubChem (CID 175535490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).