2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2-hydroxy-3-tridecoxypropoxy)-4-(2-phenylpropan-2-yl)phenol

C50H65N3O4 — CID 135704028

IUPAC2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2-hydroxy-3-tridecoxypropoxy)-4-(2-phenylpropan-2-yl)phenol
SMILESCCCCCCCCCCCCCOCC(O)COc1cc(O)c(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)cc1C(C)(C)c1ccccc1
InChIInChI=1S/C50H65N3O4/c1-8-9-10-11-12-13-14-15-16-17-21-28-56-33-40(54)34-57-46-32-45(55)43(31-44(46)50(6,7)39-22-19-18-20-23-39)49-52-47(41-26-24-35(2)29-37(41)4)51-48(53-49)42-27-25-36(3)30-38(42)5/h18-20,22-27,29-32,40,54-55H,8-17,21,28,33-34H2,1-7H3
InChIKeyTZRBVXXSCVDAJE-UHFFFAOYSA-N
MW772.09 g/mol
LogP12.21
Rot. Bonds22

About 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2-hydroxy-3-tridecoxypropoxy)-4-(2-phenylpropan-2-yl)phenol

2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2-hydroxy-3-tridecoxypropoxy)-4-(2-phenylpropan-2-yl)phenol (PubChem CID 135704028) has the molecular formula C50H65N3O4 and a molecular weight of 772.09 g/mol. Its IUPAC name is 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2-hydroxy-3-tridecoxypropoxy)-4-(2-phenylpropan-2-yl)phenol.

Molecular Properties

Compound Name2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2-hydroxy-3-tridecoxypropoxy)-4-(2-phenylpropan-2-yl)phenol
PubChem CID135704028
Molecular FormulaC50H65N3O4
Molecular Weight772.09 g/mol
Exact Mass771.50
IUPAC Name2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2-hydroxy-3-tridecoxypropoxy)-4-(2-phenylpropan-2-yl)phenol
SMILESCCCCCCCCCCCCCOCC(O)COc1cc(O)c(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)cc1C(C)(C)c1ccccc1
InChIInChI=1S/C50H65N3O4/c1-8-9-10-11-12-13-14-15-16-17-21-28-56-33-40(54)34-57-46-32-45(55)43(31-44(46)50(6,7)39-22-19-18-20-23-39)49-52-47(41-26-24-35(2)29-37(41)4)51-48(53-49)42-27-25-36(3)30-38(42)5/h18-20,22-27,29-32,40,54-55H,8-17,21,28,33-34H2,1-7H3
InChIKeyTZRBVXXSCVDAJE-UHFFFAOYSA-N
XLogP12.21
TPSA97.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.09
LogP ≤ 512.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2-hydroxy-3-tridecoxypropoxy)-4-(2-phenylpropan-2-yl)phenol?
The IUPAC name of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2-hydroxy-3-tridecoxypropoxy)-4-(2-phenylpropan-2-yl)phenol (CID 135704028) is 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2-hydroxy-3-tridecoxypropoxy)-4-(2-phenylpropan-2-yl)phenol.
What is the SMILES notation for 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2-hydroxy-3-tridecoxypropoxy)-4-(2-phenylpropan-2-yl)phenol?
The canonical SMILES for 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2-hydroxy-3-tridecoxypropoxy)-4-(2-phenylpropan-2-yl)phenol is CCCCCCCCCCCCCOCC(O)COc1cc(O)c(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)cc1C(C)(C)c1ccccc1.
What is the InChIKey of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2-hydroxy-3-tridecoxypropoxy)-4-(2-phenylpropan-2-yl)phenol?
The InChIKey is TZRBVXXSCVDAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H65N3O4/c1-8-9-10-11-12-13-14-15-16-17-21-28-56-33-40(54)34-57-46-32-45(55)43(31-44(46)50(6,7)39-22-19-18-20-23-39)49-52-47(41-26-24-35(2)29-37(41)4)51-48(53-49)42-27-25-36(3)30-38(42)5/h18-20,22-27,29-32,40,54-55H,8-17,21,28,33-34H2,1-7H3.
What are the key properties of 2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2-hydroxy-3-tridecoxypropoxy)-4-(2-phenylpropan-2-yl)phenol?
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2-hydroxy-3-tridecoxypropoxy)-4-(2-phenylpropan-2-yl)phenol has a molecular weight of 772.09 g/mol, XLogP of 12.21, 22 rotatable bonds, 2 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-(2-hydroxy-3-tridecoxypropoxy)-4-(2-phenylpropan-2-yl)phenol is sourced from PubChem (CID 135704028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).