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

C29H26N6O4 — CID 10885852

IUPAC2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-hydroxyethyl)phenyl]methyl]-4-(2-hydroxyethyl)phenol
SMILESOCCc1cc(Cc2cc(CCO)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C29H26N6O4/c36-11-9-18-13-20(28(38)26(15-18)34-30-22-5-1-2-6-23(22)31-34)17-21-14-19(10-12-37)16-27(29(21)39)35-32-24-7-3-4-8-25(24)33-35/h1-8,13-16,36-39H,9-12,17H2
InChIKeyCERSSIBZUBWEHU-UHFFFAOYSA-N
MW522.57 g/mol
LogP3.23
Rot. Bonds8

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

2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-hydroxyethyl)phenyl]methyl]-4-(2-hydroxyethyl)phenol (PubChem CID 10885852) 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-(2-hydroxyethyl)phenyl]methyl]-4-(2-hydroxyethyl)phenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-hydroxyethyl)phenyl]methyl]-4-(2-hydroxyethyl)phenol
PubChem CID10885852
Molecular FormulaC29H26N6O4
Molecular Weight522.57 g/mol
Exact Mass522.20
IUPAC Name2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-hydroxyethyl)phenyl]methyl]-4-(2-hydroxyethyl)phenol
SMILESOCCc1cc(Cc2cc(CCO)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1
InChIInChI=1S/C29H26N6O4/c36-11-9-18-13-20(28(38)26(15-18)34-30-22-5-1-2-6-23(22)31-34)17-21-14-19(10-12-37)16-27(29(21)39)35-32-24-7-3-4-8-25(24)33-35/h1-8,13-16,36-39H,9-12,17H2
InChIKeyCERSSIBZUBWEHU-UHFFFAOYSA-N
XLogP3.23
TPSA142.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.57
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-hydroxyethyl)phenyl]methyl]-4-(2-hydroxyethyl)phenol?
The IUPAC name of 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-hydroxyethyl)phenyl]methyl]-4-(2-hydroxyethyl)phenol (CID 10885852) is 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-hydroxyethyl)phenyl]methyl]-4-(2-hydroxyethyl)phenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-hydroxyethyl)phenyl]methyl]-4-(2-hydroxyethyl)phenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-hydroxyethyl)phenyl]methyl]-4-(2-hydroxyethyl)phenol is OCCc1cc(Cc2cc(CCO)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-(2-hydroxyethyl)phenyl]methyl]-4-(2-hydroxyethyl)phenol?
The InChIKey is CERSSIBZUBWEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O4/c36-11-9-18-13-20(28(38)26(15-18)34-30-22-5-1-2-6-23(22)31-34)17-21-14-19(10-12-37)16-27(29(21)39)35-32-24-7-3-4-8-25(24)33-35/h1-8,13-16,36-39H,9-12,17H2.
What are the key properties of 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-hydroxyethyl)phenyl]methyl]-4-(2-hydroxyethyl)phenol?
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2-hydroxyethyl)phenyl]methyl]-4-(2-hydroxyethyl)phenol has a molecular weight of 522.57 g/mol, XLogP of 3.23, 8 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-(2-hydroxyethyl)phenyl]methyl]-4-(2-hydroxyethyl)phenol is sourced from PubChem (CID 10885852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).