4-(benzotriazol-2-yl)-2,6-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,3-diol

C42H53N3O4 — CID 88765694

IUPAC4-(benzotriazol-2-yl)-2,6-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,3-diol
SMILESCC(C)(C)c1cc(Cc2cc(-n3nc4ccccc4n3)c(O)c(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2O)cc(C(C)(C)C)c1O
InChIInChI=1S/C42H53N3O4/c1-39(2,3)28-19-24(20-29(37(28)48)40(4,5)6)17-26-23-34(45-43-32-15-13-14-16-33(32)44-45)36(47)27(35(26)46)18-25-21-30(41(7,8)9)38(49)31(22-25)42(10,11)12/h13-16,19-23,46-49H,17-18H2,1-12H3
InChIKeyYIFQNFXSMPOZMV-UHFFFAOYSA-N
MW663.90 g/mol
LogP9.61
Rot. Bonds5

About 4-(benzotriazol-2-yl)-2,6-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,3-diol

4-(benzotriazol-2-yl)-2,6-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,3-diol (PubChem CID 88765694) has the molecular formula C42H53N3O4 and a molecular weight of 663.90 g/mol. Its IUPAC name is 4-(benzotriazol-2-yl)-2,6-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-(benzotriazol-2-yl)-2,6-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,3-diol
PubChem CID88765694
Molecular FormulaC42H53N3O4
Molecular Weight663.90 g/mol
Exact Mass663.40
IUPAC Name4-(benzotriazol-2-yl)-2,6-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,3-diol
SMILESCC(C)(C)c1cc(Cc2cc(-n3nc4ccccc4n3)c(O)c(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2O)cc(C(C)(C)C)c1O
InChIInChI=1S/C42H53N3O4/c1-39(2,3)28-19-24(20-29(37(28)48)40(4,5)6)17-26-23-34(45-43-32-15-13-14-16-33(32)44-45)36(47)27(35(26)46)18-25-21-30(41(7,8)9)38(49)31(22-25)42(10,11)12/h13-16,19-23,46-49H,17-18H2,1-12H3
InChIKeyYIFQNFXSMPOZMV-UHFFFAOYSA-N
XLogP9.61
TPSA111.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.90
LogP ≤ 59.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-(benzotriazol-2-yl)-2,6-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,3-diol with MolForge

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Related Compounds

4-[[3-(benzotriazol-2-yl)-2-hydroxy-5-phenylphenyl]methyl]-2,6-ditert-butylphenol
CID 88764504
4-(aminomethyl)-2-(benzotriazol-2-yl)-6-tert-butylphenol
CID 152674943
2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158028605
2-(benzotriazol-2-yl)-6-tert-butyl-4-ethenylphenol
CID 59815222
3-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-N-methylpropanamide
CID 20670561
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-5-butyl-2-hydroxyphenyl]methyl]-4-butylphenol
CID 132568547
5-[3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxyphenyl]-1,1,1,2-tetrahydroxypentan-3-one
CID 146305658
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol;2-(benzotriazol-2-yl)-4,6-ditert-butylphenol
CID 158345963
2-(benzotriazol-2-yl)-4,6-bis[(4-methoxyphenyl)methyl]phenol
CID 152598863
2-(benzotriazol-2-yl)-5-[(3,5-ditert-butyl-4-hydroxyanilino)methyl]-4-methylphenol
CID 102115443
2,6-ditert-butyl-4-[[3-(5-chlorobenzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol
CID 88766235
2H-benzotriazole;3-(benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzoic acid
CID 146318726

Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-2-yl)-2,6-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,3-diol?
The IUPAC name of 4-(benzotriazol-2-yl)-2,6-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,3-diol (CID 88765694) is 4-(benzotriazol-2-yl)-2,6-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-(benzotriazol-2-yl)-2,6-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,3-diol?
The canonical SMILES for 4-(benzotriazol-2-yl)-2,6-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,3-diol is CC(C)(C)c1cc(Cc2cc(-n3nc4ccccc4n3)c(O)c(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2O)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-(benzotriazol-2-yl)-2,6-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,3-diol?
The InChIKey is YIFQNFXSMPOZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N3O4/c1-39(2,3)28-19-24(20-29(37(28)48)40(4,5)6)17-26-23-34(45-43-32-15-13-14-16-33(32)44-45)36(47)27(35(26)46)18-25-21-30(41(7,8)9)38(49)31(22-25)42(10,11)12/h13-16,19-23,46-49H,17-18H2,1-12H3.
What are the key properties of 4-(benzotriazol-2-yl)-2,6-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,3-diol?
4-(benzotriazol-2-yl)-2,6-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,3-diol has a molecular weight of 663.90 g/mol, XLogP of 9.61, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-2-yl)-2,6-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,3-diol is sourced from PubChem (CID 88765694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).