3,5-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenol

C46H56N2O — CID 171750673

IUPAC3,5-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenol
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(O)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C46H56N2O/c1-43(2,3)32-13-21-36(22-14-32)47(37-23-15-33(16-24-37)44(4,5)6)40-29-41(31-42(49)30-40)48(38-25-17-34(18-26-38)45(7,8)9)39-27-19-35(20-28-39)46(10,11)12/h13-31,49H,1-12H3
InChIKeyUPRAMRHLYMIYGL-UHFFFAOYSA-N
MW652.97 g/mol
LogP13.52
Rot. Bonds6

About 3,5-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenol

3,5-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenol (PubChem CID 171750673) has the molecular formula C46H56N2O and a molecular weight of 652.97 g/mol. Its IUPAC name is 3,5-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenol.

Molecular Properties

Compound Name3,5-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenol
PubChem CID171750673
Molecular FormulaC46H56N2O
Molecular Weight652.97 g/mol
Exact Mass652.44
IUPAC Name3,5-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenol
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(O)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C46H56N2O/c1-43(2,3)32-13-21-36(22-14-32)47(37-23-15-33(16-24-37)44(4,5)6)40-29-41(31-42(49)30-40)48(38-25-17-34(18-26-38)45(7,8)9)39-27-19-35(20-28-39)46(10,11)12/h13-31,49H,1-12H3
InChIKeyUPRAMRHLYMIYGL-UHFFFAOYSA-N
XLogP13.52
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.97
LogP ≤ 513.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenol?
The IUPAC name of 3,5-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenol (CID 171750673) is 3,5-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenol.
What is the SMILES notation for 3,5-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenol?
The canonical SMILES for 3,5-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenol is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc(O)cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c2)cc1.
What is the InChIKey of 3,5-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenol?
The InChIKey is UPRAMRHLYMIYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N2O/c1-43(2,3)32-13-21-36(22-14-32)47(37-23-15-33(16-24-37)44(4,5)6)40-29-41(31-42(49)30-40)48(38-25-17-34(18-26-38)45(7,8)9)39-27-19-35(20-28-39)46(10,11)12/h13-31,49H,1-12H3.
What are the key properties of 3,5-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenol?
3,5-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenol has a molecular weight of 652.97 g/mol, XLogP of 13.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenol is sourced from PubChem (CID 171750673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).