2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol

C41H50N6O4 — CID 151018306

IUPAC2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol
SMILESCCCCCCCCOc1cc(O)c(-n2nc3ccccc3n2)cc1Cc1cc(-n2nc3ccccc3n2)c(O)cc1OCCCCCCCC
InChIInChI=1S/C41H50N6O4/c1-3-5-7-9-11-17-23-50-40-28-38(48)36(46-42-32-19-13-14-20-33(32)43-46)26-30(40)25-31-27-37(47-44-34-21-15-16-22-35(34)45-47)39(49)29-41(31)51-24-18-12-10-8-6-4-2/h13-16,19-22,26-29,48-49H,3-12,17-18,23-25H2,1-2H3
InChIKeyLXNYPAOKOLCMNY-UHFFFAOYSA-N
MW690.89 g/mol
LogP9.64
Rot. Bonds20

About 2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol

2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol (PubChem CID 151018306) has the molecular formula C41H50N6O4 and a molecular weight of 690.89 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol
PubChem CID151018306
Molecular FormulaC41H50N6O4
Molecular Weight690.89 g/mol
Exact Mass690.39
IUPAC Name2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol
SMILESCCCCCCCCOc1cc(O)c(-n2nc3ccccc3n2)cc1Cc1cc(-n2nc3ccccc3n2)c(O)cc1OCCCCCCCC
InChIInChI=1S/C41H50N6O4/c1-3-5-7-9-11-17-23-50-40-28-38(48)36(46-42-32-19-13-14-20-33(32)43-46)26-30(40)25-31-27-37(47-44-34-21-15-16-22-35(34)45-47)39(49)29-41(31)51-24-18-12-10-8-6-4-2/h13-16,19-22,26-29,48-49H,3-12,17-18,23-25H2,1-2H3
InChIKeyLXNYPAOKOLCMNY-UHFFFAOYSA-N
XLogP9.64
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.89
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol with MolForge

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Related Compounds

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CID 59946740
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CID 54109708
3-[5-(benzotriazol-2-yl)-2-butyl-4-hydroxyphenyl]propanoic acid
CID 174424462
2-tridecoxyphenol
CID 67178320
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-5-butyl-2-hydroxyphenyl]methyl]-4-butylphenol
CID 132568547
2-(benzotriazol-2-yl)-5-(2-propyloctoxy)phenol
CID 22131584
2-(benzotriazol-2-yl)-6-dodecylphenol
CID 13008254
[4-(benzotriazol-2-yl)-3-hydroxy-2-octoxyphenyl] 2-methylprop-2-enoate
CID 145007464
2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol
CID 164590225
benzene-1,2-diol;2-hexoxyphenol
CID 70150520
5-[2-(benzotriazol-2-yl)-1-chloroethyl]-2-octoxyphenol
CID 174462980

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol?
The IUPAC name of 2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol (CID 151018306) is 2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol is CCCCCCCCOc1cc(O)c(-n2nc3ccccc3n2)cc1Cc1cc(-n2nc3ccccc3n2)c(O)cc1OCCCCCCCC.
What is the InChIKey of 2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol?
The InChIKey is LXNYPAOKOLCMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N6O4/c1-3-5-7-9-11-17-23-50-40-28-38(48)36(46-42-32-19-13-14-20-33(32)43-46)26-30(40)25-31-27-37(47-44-34-21-15-16-22-35(34)45-47)39(49)29-41(31)51-24-18-12-10-8-6-4-2/h13-16,19-22,26-29,48-49H,3-12,17-18,23-25H2,1-2H3.
What are the key properties of 2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol?
2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol has a molecular weight of 690.89 g/mol, XLogP of 9.64, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-4-[[5-(benzotriazol-2-yl)-4-hydroxy-2-octoxyphenyl]methyl]-5-octoxyphenol is sourced from PubChem (CID 151018306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).