2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(1-hydroxyethyl)phenyl]methyl]-4-(1-hydroxyethyl)phenol

C29H26N6O4 — CID 18521144

IUPAC2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(1-hydroxyethyl)phenyl]methyl]-4-(1-hydroxyethyl)phenol
SMILESCC(O)c1cc(Cc2cc(C(C)O)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C29H26N6O4/c1-16(36)18-11-20(28(38)26(14-18)34-30-22-7-3-4-8-23(22)31-34)13-21-12-19(17(2)37)15-27(29(21)39)35-32-24-9-5-6-10-25(24)33-35/h3-12,14-17,36-39H,13H2,1-2H3
InChIKeyJKQULTGKWXFNBA-UHFFFAOYSA-N
MW522.57 g/mol
LogP4.26
Rot. Bonds6

About 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(1-hydroxyethyl)phenyl]methyl]-4-(1-hydroxyethyl)phenol

2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(1-hydroxyethyl)phenyl]methyl]-4-(1-hydroxyethyl)phenol (PubChem CID 18521144) has the molecular formula C29H26N6O4 and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(1-hydroxyethyl)phenyl]methyl]-4-(1-hydroxyethyl)phenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(1-hydroxyethyl)phenyl]methyl]-4-(1-hydroxyethyl)phenol
PubChem CID18521144
Molecular FormulaC29H26N6O4
Molecular Weight522.57 g/mol
Exact Mass522.20
IUPAC Name2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(1-hydroxyethyl)phenyl]methyl]-4-(1-hydroxyethyl)phenol
SMILESCC(O)c1cc(Cc2cc(C(C)O)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C29H26N6O4/c1-16(36)18-11-20(28(38)26(14-18)34-30-22-7-3-4-8-23(22)31-34)13-21-12-19(17(2)37)15-27(29(21)39)35-32-24-9-5-6-10-25(24)33-35/h3-12,14-17,36-39H,13H2,1-2H3
InChIKeyJKQULTGKWXFNBA-UHFFFAOYSA-N
XLogP4.26
TPSA142.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

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)-6-[[3-(benzotriazol-2-yl)-5-butyl-2-hydroxyphenyl]methyl]-4-butylphenol
CID 132568547
2-(benzotriazol-2-yl)-4,6-di(butan-2-yl)phenol
CID 19419984
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(3-hydroxypropyl)phenyl]methyl]-4-(3-hydroxypropyl)phenol
CID 66593002
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutyl)phenol
CID 146444364
2-(benzotriazol-2-yl)-4-methyl-6-tri(propan-2-yl)silylphenol
CID 148702623
2-(benzotriazol-2-yl)-4-butan-2-yl-6-(1-phenylethyl)phenol
CID 22758321
2-(benzotriazol-2-yl)-4-benzyl-6-(1-phenylethyl)phenol
CID 67857797
1-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-phenylpropanoyl)phenyl]-2-phenylpropan-1-one
CID 171059809
2-(benzotriazol-2-yl)-4,6-bis[(4-methoxyphenyl)methyl]phenol
CID 152598863
2-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-6-indazol-2-yl-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 130324226
2-(benzotriazol-2-yl)-6-(2-phenylpropan-2-yl)-4-propan-2-ylphenol
CID 143668280

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(1-hydroxyethyl)phenyl]methyl]-4-(1-hydroxyethyl)phenol?
The IUPAC name of 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(1-hydroxyethyl)phenyl]methyl]-4-(1-hydroxyethyl)phenol (CID 18521144) is 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(1-hydroxyethyl)phenyl]methyl]-4-(1-hydroxyethyl)phenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(1-hydroxyethyl)phenyl]methyl]-4-(1-hydroxyethyl)phenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(1-hydroxyethyl)phenyl]methyl]-4-(1-hydroxyethyl)phenol is CC(O)c1cc(Cc2cc(C(C)O)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1.
What is the InChIKey of 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(1-hydroxyethyl)phenyl]methyl]-4-(1-hydroxyethyl)phenol?
The InChIKey is JKQULTGKWXFNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O4/c1-16(36)18-11-20(28(38)26(14-18)34-30-22-7-3-4-8-23(22)31-34)13-21-12-19(17(2)37)15-27(29(21)39)35-32-24-9-5-6-10-25(24)33-35/h3-12,14-17,36-39H,13H2,1-2H3.
What are the key properties of 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(1-hydroxyethyl)phenyl]methyl]-4-(1-hydroxyethyl)phenol?
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(1-hydroxyethyl)phenyl]methyl]-4-(1-hydroxyethyl)phenol has a molecular weight of 522.57 g/mol, XLogP of 4.26, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(1-hydroxyethyl)phenyl]methyl]-4-(1-hydroxyethyl)phenol is sourced from PubChem (CID 18521144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).