4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol

C54H81N3O3 — CID 174668759

IUPAC4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol
SMILESCNc1c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(NC)c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(NC)c1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C54H81N3O3/c1-49(2,3)37-25-31(26-38(46(37)58)50(4,5)6)22-34-43(55-19)35(23-32-27-39(51(7,8)9)47(59)40(28-32)52(10,11)12)45(57-21)36(44(34)56-20)24-33-29-41(53(13,14)15)48(60)42(30-33)54(16,17)18/h25-30,55-60H,22-24H2,1-21H3
InChIKeyGZXZAANWUYGPNW-UHFFFAOYSA-N
MW820.26 g/mol
LogP13.49
Rot. Bonds9

About 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol

4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol (PubChem CID 174668759) has the molecular formula C54H81N3O3 and a molecular weight of 820.26 g/mol. Its IUPAC name is 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol
PubChem CID174668759
Molecular FormulaC54H81N3O3
Molecular Weight820.26 g/mol
Exact Mass819.63
IUPAC Name4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol
SMILESCNc1c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(NC)c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(NC)c1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C54H81N3O3/c1-49(2,3)37-25-31(26-38(46(37)58)50(4,5)6)22-34-43(55-19)35(23-32-27-39(51(7,8)9)47(59)40(28-32)52(10,11)12)45(57-21)36(44(34)56-20)24-33-29-41(53(13,14)15)48(60)42(30-33)54(16,17)18/h25-30,55-60H,22-24H2,1-21H3
InChIKeyGZXZAANWUYGPNW-UHFFFAOYSA-N
XLogP13.49
TPSA96.78 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.26
LogP ≤ 513.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2,6-ditert-butyl-4-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]methyl]phenol
CID 159788549
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol
CID 87994100
2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol
CID 137459723
2,6-ditert-butyl-4-[(2,4,5-trichloro-1H-pyrrol-3-yl)methyl]phenol
CID 23046417
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol
CID 5239155
2,6-ditert-butyl-4-(3-hydroxy-3-methylbutyl)phenol
CID 3430761
2,6-ditert-butyl-4-(nitrosomethyl)phenol
CID 54100018
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2,3-triol
CID 139747892
2-tert-butyl-6-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylphenol
CID 3480834
3-chloroprop-1-ene;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol
CID 90659435
4-[[4-[2,4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]anilino]-3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]-2,6-ditert-butylphenol
CID 87990128
2,6-ditert-butyl-4-[(2-sulfanylnaphthalen-1-yl)methyl]phenol
CID 19776189

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol (CID 174668759) is 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol is CNc1c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(NC)c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(NC)c1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol?
The InChIKey is GZXZAANWUYGPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H81N3O3/c1-49(2,3)37-25-31(26-38(46(37)58)50(4,5)6)22-34-43(55-19)35(23-32-27-39(51(7,8)9)47(59)40(28-32)52(10,11)12)45(57-21)36(44(34)56-20)24-33-29-41(53(13,14)15)48(60)42(30-33)54(16,17)18/h25-30,55-60H,22-24H2,1-21H3.
What are the key properties of 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol?
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol has a molecular weight of 820.26 g/mol, XLogP of 13.49, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 174668759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).