4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-phenylphenyl]methyl]-2,6-ditert-butylphenol

C33H35N3O2 — CID 88764504

IUPAC4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-phenylphenyl]methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(Cc2cc(-c3ccccc3)cc(-n3nc4ccccc4n3)c2O)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H35N3O2/c1-32(2,3)25-17-21(18-26(31(25)38)33(4,5)6)16-24-19-23(22-12-8-7-9-13-22)20-29(30(24)37)36-34-27-14-10-11-15-28(27)35-36/h7-15,17-20,37-38H,16H2,1-6H3
InChIKeyXREBPMIIVXSFRZ-UHFFFAOYSA-N
MW505.66 g/mol
LogP7.68
Rot. Bonds4

About 4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-phenylphenyl]methyl]-2,6-ditert-butylphenol

4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-phenylphenyl]methyl]-2,6-ditert-butylphenol (PubChem CID 88764504) has the molecular formula C33H35N3O2 and a molecular weight of 505.66 g/mol. Its IUPAC name is 4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-phenylphenyl]methyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-phenylphenyl]methyl]-2,6-ditert-butylphenol
PubChem CID88764504
Molecular FormulaC33H35N3O2
Molecular Weight505.66 g/mol
Exact Mass505.27
IUPAC Name4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-phenylphenyl]methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(Cc2cc(-c3ccccc3)cc(-n3nc4ccccc4n3)c2O)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H35N3O2/c1-32(2,3)25-17-21(18-26(31(25)38)33(4,5)6)16-24-19-23(22-12-8-7-9-13-22)20-29(30(24)37)36-34-27-14-10-11-15-28(27)35-36/h7-15,17-20,37-38H,16H2,1-6H3
InChIKeyXREBPMIIVXSFRZ-UHFFFAOYSA-N
XLogP7.68
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-phenylphenyl]methyl]-2,6-ditert-butylphenol with MolForge

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Related Compounds

4-(benzotriazol-2-yl)-2,6-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,3-diol
CID 88765694
4-(aminomethyl)-2-(benzotriazol-2-yl)-6-tert-butylphenol
CID 152674943
2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158028605
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-methylpropanamide
CID 20670561
benzene;2,6-ditert-butyl-4-phenylphenol
CID 175516792
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-5-butyl-2-hydroxyphenyl]methyl]-4-butylphenol
CID 132568547
2-(benzotriazol-2-yl)-4,6-bis[(4-methoxyphenyl)methyl]phenol
CID 152598863
2-(benzotriazol-2-yl)-6-tert-butyl-4-ethenylphenol
CID 59815222
2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid
CID 146318726
5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one
CID 146305658
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-5-(4,4-dimethylpentan-2-yl)-2-hydroxyphenyl]methyl]-4-(4,4-dimethylpentan-2-yl)phenol
CID 155037879
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158345963

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-phenylphenyl]methyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-phenylphenyl]methyl]-2,6-ditert-butylphenol (CID 88764504) is 4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-phenylphenyl]methyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-phenylphenyl]methyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-phenylphenyl]methyl]-2,6-ditert-butylphenol is CC(C)(C)c1cc(Cc2cc(-c3ccccc3)cc(-n3nc4ccccc4n3)c2O)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-phenylphenyl]methyl]-2,6-ditert-butylphenol?
The InChIKey is XREBPMIIVXSFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O2/c1-32(2,3)25-17-21(18-26(31(25)38)33(4,5)6)16-24-19-23(22-12-8-7-9-13-22)20-29(30(24)37)36-34-27-14-10-11-15-28(27)35-36/h7-15,17-20,37-38H,16H2,1-6H3.
What are the key properties of 4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-phenylphenyl]methyl]-2,6-ditert-butylphenol?
4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-phenylphenyl]methyl]-2,6-ditert-butylphenol has a molecular weight of 505.66 g/mol, XLogP of 7.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-phenylphenyl]methyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 88764504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).