2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol

C32H49N3O — CID 164590225

IUPAC2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol
SMILESCCCCCCCCCCCCc1cc(CCCCCCCC)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C32H49N3O/c1-3-5-7-9-11-12-13-14-16-18-22-28-25-27(21-17-15-10-8-6-4-2)26-31(32(28)36)35-33-29-23-19-20-24-30(29)34-35/h19-20,23-26,36H,3-18,21-22H2,1-2H3
InChIKeySGIRDZUIBAWKNN-UHFFFAOYSA-N
MW491.76 g/mol
LogP9.49
Rot. Bonds19

About 2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol

2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol (PubChem CID 164590225) has the molecular formula C32H49N3O and a molecular weight of 491.76 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol
PubChem CID164590225
Molecular FormulaC32H49N3O
Molecular Weight491.76 g/mol
Exact Mass491.39
IUPAC Name2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol
SMILESCCCCCCCCCCCCc1cc(CCCCCCCC)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C32H49N3O/c1-3-5-7-9-11-12-13-14-16-18-22-28-25-27(21-17-15-10-8-6-4-2)26-31(32(28)36)35-33-29-23-19-20-24-30(29)34-35/h19-20,23-26,36H,3-18,21-22H2,1-2H3
InChIKeySGIRDZUIBAWKNN-UHFFFAOYSA-N
XLogP9.49
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.76
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(benzotriazol-2-yl)-6-decyl-4-propylphenol
CID 164590219
2-(benzotriazol-2-yl)-4,6-dibutylphenol
CID 12837390
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-5-butyl-2-hydroxyphenyl]methyl]-4-butylphenol
CID 132568547
2,3-bis[2-[3-(benzotriazol-2-yl)-4-hydroxy-5-octylphenyl]ethyl]terephthalic acid
CID 66765632
2-(benzotriazol-2-yl)-6-dodecylphenol
CID 13008254
2-(5-dodecylbenzotriazol-2-yl)-4-methyl-6-octylphenol
CID 19872110
2-(benzotriazol-2-yl)-4-nonyl-6-(2-phenylpropan-2-yl)phenol
CID 19971315
2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(3-hydroxypropyl)phenyl]methyl]-4-(3-hydroxypropyl)phenol
CID 66593002
[3-(benzotriazol-2-yl)-2-hydroxy-5-pentylphenyl]-phenylmethanone
CID 66970167
2-(benzotriazol-2-yl)-4-pentyl-6-(2-phenylpropan-2-yl)phenol
CID 70822245
2,4,6-triheptylphenol
CID 139692303
2-(benzotriazol-2-yl)-4,6-bis(2-methylbutyl)phenol
CID 146444364

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol?
The IUPAC name of 2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol (CID 164590225) is 2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol.
What is the SMILES notation for 2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol?
The canonical SMILES for 2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol is CCCCCCCCCCCCc1cc(CCCCCCCC)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of 2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol?
The InChIKey is SGIRDZUIBAWKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N3O/c1-3-5-7-9-11-12-13-14-16-18-22-28-25-27(21-17-15-10-8-6-4-2)26-31(32(28)36)35-33-29-23-19-20-24-30(29)34-35/h19-20,23-26,36H,3-18,21-22H2,1-2H3.
What are the key properties of 2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol?
2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol has a molecular weight of 491.76 g/mol, XLogP of 9.49, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)-6-dodecyl-4-octylphenol is sourced from PubChem (CID 164590225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).