4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]anilino]methyl]-2,6-ditert-butylphenol

C42H47NO — CID 58031305

IUPAC4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]anilino]methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CNc2ccc(Cc3ccc(Cc4ccc(Cc5ccccc5)cc4)cc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C42H47NO/c1-41(2,3)38-27-36(28-39(40(38)44)42(4,5)6)29-43-37-22-20-35(21-23-37)26-34-18-16-33(17-19-34)25-32-14-12-31(13-15-32)24-30-10-8-7-9-11-30/h7-23,27-28,43-44H,24-26,29H2,1-6H3
InChIKeyCLBDYZDJJNYZJE-UHFFFAOYSA-N
MW581.84 g/mol
LogP10.37
Rot. Bonds9

About 4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]anilino]methyl]-2,6-ditert-butylphenol

4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]anilino]methyl]-2,6-ditert-butylphenol (PubChem CID 58031305) has the molecular formula C42H47NO and a molecular weight of 581.84 g/mol. Its IUPAC name is 4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]anilino]methyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]anilino]methyl]-2,6-ditert-butylphenol
PubChem CID58031305
Molecular FormulaC42H47NO
Molecular Weight581.84 g/mol
Exact Mass581.37
IUPAC Name4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]anilino]methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CNc2ccc(Cc3ccc(Cc4ccc(Cc5ccccc5)cc4)cc3)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C42H47NO/c1-41(2,3)38-27-36(28-39(40(38)44)42(4,5)6)29-43-37-22-20-35(21-23-37)26-34-18-16-33(17-19-34)25-32-14-12-31(13-15-32)24-30-10-8-7-9-11-30/h7-23,27-28,43-44H,24-26,29H2,1-6H3
InChIKeyCLBDYZDJJNYZJE-UHFFFAOYSA-N
XLogP10.37
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.84
LogP ≤ 510.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]anilino]methyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]anilino]methyl]-2,6-ditert-butylphenol (CID 58031305) is 4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]anilino]methyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]anilino]methyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]anilino]methyl]-2,6-ditert-butylphenol is CC(C)(C)c1cc(CNc2ccc(Cc3ccc(Cc4ccc(Cc5ccccc5)cc4)cc3)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]anilino]methyl]-2,6-ditert-butylphenol?
The InChIKey is CLBDYZDJJNYZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47NO/c1-41(2,3)38-27-36(28-39(40(38)44)42(4,5)6)29-43-37-22-20-35(21-23-37)26-34-18-16-33(17-19-34)25-32-14-12-31(13-15-32)24-30-10-8-7-9-11-30/h7-23,27-28,43-44H,24-26,29H2,1-6H3.
What are the key properties of 4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]anilino]methyl]-2,6-ditert-butylphenol?
4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]anilino]methyl]-2,6-ditert-butylphenol has a molecular weight of 581.84 g/mol, XLogP of 10.37, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[4-[(4-benzylphenyl)methyl]phenyl]methyl]anilino]methyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 58031305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).