2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-2-hydroxy-5-methylphenyl]methyl]-4-methylphenol

C27H22N6O2 — CID 57119301

IUPAC2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-2-hydroxy-5-methylphenyl]methyl]-4-methylphenol
SMILESCc1cc(Cc2cc(C)cc(-n3nnc4ccccc43)c2O)c(O)c(-n2nnc3ccccc32)c1
InChIInChI=1S/C27H22N6O2/c1-16-11-18(26(34)24(13-16)32-22-9-5-3-7-20(22)28-30-32)15-19-12-17(2)14-25(27(19)35)33-23-10-6-4-8-21(23)29-31-33/h3-14,34-35H,15H2,1-2H3
InChIKeyBQYGRRIOVZOGJK-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.77
Rot. Bonds4

About 2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-2-hydroxy-5-methylphenyl]methyl]-4-methylphenol

2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-2-hydroxy-5-methylphenyl]methyl]-4-methylphenol (PubChem CID 57119301) has the molecular formula C27H22N6O2 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-2-hydroxy-5-methylphenyl]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-2-hydroxy-5-methylphenyl]methyl]-4-methylphenol
PubChem CID57119301
Molecular FormulaC27H22N6O2
Molecular Weight462.51 g/mol
Exact Mass462.18
IUPAC Name2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-2-hydroxy-5-methylphenyl]methyl]-4-methylphenol
SMILESCc1cc(Cc2cc(C)cc(-n3nnc4ccccc43)c2O)c(O)c(-n2nnc3ccccc32)c1
InChIInChI=1S/C27H22N6O2/c1-16-11-18(26(34)24(13-16)32-22-9-5-3-7-20(22)28-30-32)15-19-12-17(2)14-25(27(19)35)33-23-10-6-4-8-21(23)29-31-33/h3-14,34-35H,15H2,1-2H3
InChIKeyBQYGRRIOVZOGJK-UHFFFAOYSA-N
XLogP4.77
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-2-hydroxy-5-methylphenyl]methyl]-4-methylphenol?
The IUPAC name of 2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-2-hydroxy-5-methylphenyl]methyl]-4-methylphenol (CID 57119301) is 2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-2-hydroxy-5-methylphenyl]methyl]-4-methylphenol.
What is the SMILES notation for 2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-2-hydroxy-5-methylphenyl]methyl]-4-methylphenol?
The canonical SMILES for 2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-2-hydroxy-5-methylphenyl]methyl]-4-methylphenol is Cc1cc(Cc2cc(C)cc(-n3nnc4ccccc43)c2O)c(O)c(-n2nnc3ccccc32)c1.
What is the InChIKey of 2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-2-hydroxy-5-methylphenyl]methyl]-4-methylphenol?
The InChIKey is BQYGRRIOVZOGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O2/c1-16-11-18(26(34)24(13-16)32-22-9-5-3-7-20(22)28-30-32)15-19-12-17(2)14-25(27(19)35)33-23-10-6-4-8-21(23)29-31-33/h3-14,34-35H,15H2,1-2H3.
What are the key properties of 2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-2-hydroxy-5-methylphenyl]methyl]-4-methylphenol?
2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-2-hydroxy-5-methylphenyl]methyl]-4-methylphenol has a molecular weight of 462.51 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-6-[[3-(benzotriazol-1-yl)-2-hydroxy-5-methylphenyl]methyl]-4-methylphenol is sourced from PubChem (CID 57119301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).