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

C57H80N6O6 — CID 139606045

About 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

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 (PubChem CID 139606045) has the molecular formula C57H80N6O6 and a molecular weight of 945.30 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139606045
• Molecular Formula: C57H80N6O6
• Molecular Weight: 945.30 g/mol
• Exact Mass: 944.61
• IUPAC Name: 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
• SMILES: C.C.CCCCCCCCCCCCOc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1.CCCCOCC(O)COc1ccc(-c2nc(C)nc(C)n2)c(O)c1
• InChI: InChI=1S/C37H47N3O2.C18H25N3O4.2CH4/c1-6-7-8-9-10-11-12-13-14-15-22-42-30-18-21-33(34(41)25-30)37-39-35(31-19-16-26(2)23-28(31)4)38-36(40-37)32-20-17-27(3)24-29(32)5;1-4-5-8-24-10-14(22)11-25-15-6-7-16(17(23)9-15)18-20-12(2)19-13(3)21-18;;/h16-21,23-25,41H,6-15,22H2,1-5H3;6-7,9,14,22-23H,4-5,8,10-11H2,1-3H3;2*1H4
• InChIKey: XBATVPUMEHKICW-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 165.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.30
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C.C.CCCCCCCCCCCCOc1ccc(-c2nc(-c3ccc(C)cc3C)nc(-c3ccc(C)cc3C)n2)c(O)c1.CCCCOCC(O)COc1ccc(-c2nc(C)nc(C)n2)c(O)c1.

What is the InChIKey of 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?

The InChIKey is XBATVPUMEHKICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47N3O2.C18H25N3O4.2CH4/c1-6-7-8-9-10-11-12-13-14-15-22-42-30-18-21-33(34(41)25-30)37-39-35(31-19-16-26(2)23-28(31)4)38-36(40-37)32-20-17-27(3)24-29(32)5;1-4-5-8-24-10-14(22)11-25-15-6-7-16(17(23)9-15)18-20-12(2)19-13(3)21-18;;/h16-21,23-25,41H,6-15,22H2,1-5H3;6-7,9,14,22-23H,4-5,8,10-11H2,1-3H3;2*1H4.

What are the key properties of 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?

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 has a molecular weight of 945.30 g/mol, XLogP of 13.80, 24 rotatable bonds, 3 hydrogen bond donors, and 12 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-dodecoxyphenol;5-(3-butoxy-2-hydroxypropoxy)-2-(4,6-dimethyl-1,3,5-triazin-2-yl)phenol;methane is sourced from PubChem (CID 139606045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).