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

C36H40N6O2 — CID 19372566

IUPAC2-[1-[2-hydroxy-5-methyl-3-(5-methylbenzotriazol-1-yl)phenyl]octyl]-4-methyl-6-(5-methylbenzotriazol-1-yl)phenol
SMILESCCCCCCCC(c1cc(C)cc(-n2nnc3cc(C)ccc32)c1O)c1cc(C)cc(-n2nnc3cc(C)ccc32)c1O
InChIInChI=1S/C36H40N6O2/c1-6-7-8-9-10-11-26(27-16-24(4)20-33(35(27)43)41-31-14-12-22(2)18-29(31)37-39-41)28-17-25(5)21-34(36(28)44)42-32-15-13-23(3)19-30(32)38-40-42/h12-21,26,43-44H,6-11H2,1-5H3
InChIKeyMUWPKQBAWKDZMN-UHFFFAOYSA-N
MW588.76 g/mol
LogP8.29
Rot. Bonds10

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

2-[1-[2-hydroxy-5-methyl-3-(5-methylbenzotriazol-1-yl)phenyl]octyl]-4-methyl-6-(5-methylbenzotriazol-1-yl)phenol (PubChem CID 19372566) has the molecular formula C36H40N6O2 and a molecular weight of 588.76 g/mol. Its IUPAC name is 2-[1-[2-hydroxy-5-methyl-3-(5-methylbenzotriazol-1-yl)phenyl]octyl]-4-methyl-6-(5-methylbenzotriazol-1-yl)phenol.

Molecular Properties

Compound Name2-[1-[2-hydroxy-5-methyl-3-(5-methylbenzotriazol-1-yl)phenyl]octyl]-4-methyl-6-(5-methylbenzotriazol-1-yl)phenol
PubChem CID19372566
Molecular FormulaC36H40N6O2
Molecular Weight588.76 g/mol
Exact Mass588.32
IUPAC Name2-[1-[2-hydroxy-5-methyl-3-(5-methylbenzotriazol-1-yl)phenyl]octyl]-4-methyl-6-(5-methylbenzotriazol-1-yl)phenol
SMILESCCCCCCCC(c1cc(C)cc(-n2nnc3cc(C)ccc32)c1O)c1cc(C)cc(-n2nnc3cc(C)ccc32)c1O
InChIInChI=1S/C36H40N6O2/c1-6-7-8-9-10-11-26(27-16-24(4)20-33(35(27)43)41-31-14-12-22(2)18-29(31)37-39-41)28-17-25(5)21-34(36(28)44)42-32-15-13-23(3)19-30(32)38-40-42/h12-21,26,43-44H,6-11H2,1-5H3
InChIKeyMUWPKQBAWKDZMN-UHFFFAOYSA-N
XLogP8.29
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.76
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-hydroxy-5-methyl-3-(5-methylbenzotriazol-1-yl)phenyl]octyl]-4-methyl-6-(5-methylbenzotriazol-1-yl)phenol?
The IUPAC name of 2-[1-[2-hydroxy-5-methyl-3-(5-methylbenzotriazol-1-yl)phenyl]octyl]-4-methyl-6-(5-methylbenzotriazol-1-yl)phenol (CID 19372566) is 2-[1-[2-hydroxy-5-methyl-3-(5-methylbenzotriazol-1-yl)phenyl]octyl]-4-methyl-6-(5-methylbenzotriazol-1-yl)phenol.
What is the SMILES notation for 2-[1-[2-hydroxy-5-methyl-3-(5-methylbenzotriazol-1-yl)phenyl]octyl]-4-methyl-6-(5-methylbenzotriazol-1-yl)phenol?
The canonical SMILES for 2-[1-[2-hydroxy-5-methyl-3-(5-methylbenzotriazol-1-yl)phenyl]octyl]-4-methyl-6-(5-methylbenzotriazol-1-yl)phenol is CCCCCCCC(c1cc(C)cc(-n2nnc3cc(C)ccc32)c1O)c1cc(C)cc(-n2nnc3cc(C)ccc32)c1O.
What is the InChIKey of 2-[1-[2-hydroxy-5-methyl-3-(5-methylbenzotriazol-1-yl)phenyl]octyl]-4-methyl-6-(5-methylbenzotriazol-1-yl)phenol?
The InChIKey is MUWPKQBAWKDZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O2/c1-6-7-8-9-10-11-26(27-16-24(4)20-33(35(27)43)41-31-14-12-22(2)18-29(31)37-39-41)28-17-25(5)21-34(36(28)44)42-32-15-13-23(3)19-30(32)38-40-42/h12-21,26,43-44H,6-11H2,1-5H3.
What are the key properties of 2-[1-[2-hydroxy-5-methyl-3-(5-methylbenzotriazol-1-yl)phenyl]octyl]-4-methyl-6-(5-methylbenzotriazol-1-yl)phenol?
2-[1-[2-hydroxy-5-methyl-3-(5-methylbenzotriazol-1-yl)phenyl]octyl]-4-methyl-6-(5-methylbenzotriazol-1-yl)phenol has a molecular weight of 588.76 g/mol, XLogP of 8.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-hydroxy-5-methyl-3-(5-methylbenzotriazol-1-yl)phenyl]octyl]-4-methyl-6-(5-methylbenzotriazol-1-yl)phenol is sourced from PubChem (CID 19372566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).