2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[1-(1-dodecoxytridecoxy)propoxy]phenol

C53H79N3O4 — CID 135834168

IUPAC2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[1-(1-dodecoxytridecoxy)propoxy]phenol
SMILESCCCCCCCCCCCCOC(CCCCCCCCCCCC)OC(CC)Oc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1
InChIInChI=1S/C53H79N3O4/c1-8-11-13-15-17-19-21-23-25-27-29-50(58-36-28-26-24-22-20-18-16-14-12-9-2)60-49(10-3)59-44-32-35-47(48(57)39-44)53-55-51(45-33-30-40(4)37-42(45)6)54-52(56-53)46-34-31-41(5)38-43(46)7/h30-35,37-39,49-50,57H,8-29,36H2,1-7H3
InChIKeyKBNCDUJXCXHNOD-UHFFFAOYSA-N
MW822.23 g/mol
LogP15.52
Rot. Bonds31

About 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[1-(1-dodecoxytridecoxy)propoxy]phenol

2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[1-(1-dodecoxytridecoxy)propoxy]phenol (PubChem CID 135834168) has the molecular formula C53H79N3O4 and a molecular weight of 822.23 g/mol. Its IUPAC name is 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[1-(1-dodecoxytridecoxy)propoxy]phenol.

Molecular Properties

Compound Name2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[1-(1-dodecoxytridecoxy)propoxy]phenol
PubChem CID135834168
Molecular FormulaC53H79N3O4
Molecular Weight822.23 g/mol
Exact Mass821.61
IUPAC Name2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[1-(1-dodecoxytridecoxy)propoxy]phenol
SMILESCCCCCCCCCCCCOC(CCCCCCCCCCCC)OC(CC)Oc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1
InChIInChI=1S/C53H79N3O4/c1-8-11-13-15-17-19-21-23-25-27-29-50(58-36-28-26-24-22-20-18-16-14-12-9-2)60-49(10-3)59-44-32-35-47(48(57)39-44)53-55-51(45-33-30-40(4)37-42(45)6)54-52(56-53)46-34-31-41(5)38-43(46)7/h30-35,37-39,49-50,57H,8-29,36H2,1-7H3
InChIKeyKBNCDUJXCXHNOD-UHFFFAOYSA-N
XLogP15.52
TPSA86.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.23
LogP ≤ 515.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-tridecoxyphenol
CID 135828198
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol
CID 161357419
octyl 2-[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 163385500
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-(2-hydroxytridecoxy)propoxy]phenol
CID 137148439
[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 3-dodecoxy-2-hydroxypropanoate
CID 151565847
5-(3-decoxy-2-hydroxypropoxy)-2-[4-(2,4-dimethylphenyl)-6-methyl-1,3,5-triazin-2-yl]phenol
CID 155733634
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-propoxyphenol
CID 135736962
2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-5-hexoxyphenol
CID 135581689
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-dodecoxyphenol;5-(3-butoxy-2-hydroxypropoxy)-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenol;methane
CID 139606045
2-[4-(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-dodecoxy-2-hydroxypropoxy)phenol
CID 135843595
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2-hydroxy-3-tridecoxypropoxy)phenol;5-butoxy-2-[4-(4-butoxy-2-hydroxyphenyl)-6-(2,4-dibutoxyphenyl)-1,3,5-triazin-2-yl]phenol
CID 136595116
bis(2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(3-butoxy-2-hydroxypropoxy)phenol);methane
CID 160511620

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[1-(1-dodecoxytridecoxy)propoxy]phenol?
The IUPAC name of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[1-(1-dodecoxytridecoxy)propoxy]phenol (CID 135834168) is 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[1-(1-dodecoxytridecoxy)propoxy]phenol.
What is the SMILES notation for 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[1-(1-dodecoxytridecoxy)propoxy]phenol?
The canonical SMILES for 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[1-(1-dodecoxytridecoxy)propoxy]phenol is CCCCCCCCCCCCOC(CCCCCCCCCCCC)OC(CC)Oc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1.
What is the InChIKey of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[1-(1-dodecoxytridecoxy)propoxy]phenol?
The InChIKey is KBNCDUJXCXHNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H79N3O4/c1-8-11-13-15-17-19-21-23-25-27-29-50(58-36-28-26-24-22-20-18-16-14-12-9-2)60-49(10-3)59-44-32-35-47(48(57)39-44)53-55-51(45-33-30-40(4)37-42(45)6)54-52(56-53)46-34-31-41(5)38-43(46)7/h30-35,37-39,49-50,57H,8-29,36H2,1-7H3.
What are the key properties of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[1-(1-dodecoxytridecoxy)propoxy]phenol?
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[1-(1-dodecoxytridecoxy)propoxy]phenol has a molecular weight of 822.23 g/mol, XLogP of 15.52, 31 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[1-(1-dodecoxytridecoxy)propoxy]phenol is sourced from PubChem (CID 135834168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).