2-[4,6-bis(2,3,4,5,6-pentamethylphenyl)-1,3,5-triazin-2-yl]-5-methoxyphenol;ethane

C36H49N3O2 — CID 136630201

IUPAC2-[4,6-bis(2,3,4,5,6-pentamethylphenyl)-1,3,5-triazin-2-yl]-5-methoxyphenol;ethane
SMILESCC.CC.COc1ccc(-c2nc(-c3c(C)c(C)c(C)c(C)c3C)nc(-c3c(C)c(C)c(C)c(C)c3C)n2)c(O)c1
InChIInChI=1S/C32H37N3O2.2C2H6/c1-15-17(3)21(7)28(22(8)18(15)4)31-33-30(26-13-12-25(37-11)14-27(26)36)34-32(35-31)29-23(9)19(5)16(2)20(6)24(29)10;2*1-2/h12-14,36H,1-11H3;2*1-2H3
InChIKeyWNNUZYQMOJTCPR-UHFFFAOYSA-N
MW555.81 g/mol
LogP9.72
Rot. Bonds4

About 2-[4,6-bis(2,3,4,5,6-pentamethylphenyl)-1,3,5-triazin-2-yl]-5-methoxyphenol;ethane

2-[4,6-bis(2,3,4,5,6-pentamethylphenyl)-1,3,5-triazin-2-yl]-5-methoxyphenol;ethane (PubChem CID 136630201) has the molecular formula C36H49N3O2 and a molecular weight of 555.81 g/mol. Its IUPAC name is 2-[4,6-bis(2,3,4,5,6-pentamethylphenyl)-1,3,5-triazin-2-yl]-5-methoxyphenol;ethane.

Molecular Properties

Compound Name2-[4,6-bis(2,3,4,5,6-pentamethylphenyl)-1,3,5-triazin-2-yl]-5-methoxyphenol;ethane
PubChem CID136630201
Molecular FormulaC36H49N3O2
Molecular Weight555.81 g/mol
Exact Mass555.38
IUPAC Name2-[4,6-bis(2,3,4,5,6-pentamethylphenyl)-1,3,5-triazin-2-yl]-5-methoxyphenol;ethane
SMILESCC.CC.COc1ccc(-c2nc(-c3c(C)c(C)c(C)c(C)c3C)nc(-c3c(C)c(C)c(C)c(C)c3C)n2)c(O)c1
InChIInChI=1S/C32H37N3O2.2C2H6/c1-15-17(3)21(7)28(22(8)18(15)4)31-33-30(26-13-12-25(37-11)14-27(26)36)34-32(35-31)29-23(9)19(5)16(2)20(6)24(29)10;2*1-2/h12-14,36H,1-11H3;2*1-2H3
InChIKeyWNNUZYQMOJTCPR-UHFFFAOYSA-N
XLogP9.72
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.81
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis(2,3,4,5,6-pentamethylphenyl)-1,3,5-triazin-2-yl]-5-methoxyphenol;ethane?
The IUPAC name of 2-[4,6-bis(2,3,4,5,6-pentamethylphenyl)-1,3,5-triazin-2-yl]-5-methoxyphenol;ethane (CID 136630201) is 2-[4,6-bis(2,3,4,5,6-pentamethylphenyl)-1,3,5-triazin-2-yl]-5-methoxyphenol;ethane.
What is the SMILES notation for 2-[4,6-bis(2,3,4,5,6-pentamethylphenyl)-1,3,5-triazin-2-yl]-5-methoxyphenol;ethane?
The canonical SMILES for 2-[4,6-bis(2,3,4,5,6-pentamethylphenyl)-1,3,5-triazin-2-yl]-5-methoxyphenol;ethane is CC.CC.COc1ccc(-c2nc(-c3c(C)c(C)c(C)c(C)c3C)nc(-c3c(C)c(C)c(C)c(C)c3C)n2)c(O)c1.
What is the InChIKey of 2-[4,6-bis(2,3,4,5,6-pentamethylphenyl)-1,3,5-triazin-2-yl]-5-methoxyphenol;ethane?
The InChIKey is WNNUZYQMOJTCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O2.2C2H6/c1-15-17(3)21(7)28(22(8)18(15)4)31-33-30(26-13-12-25(37-11)14-27(26)36)34-32(35-31)29-23(9)19(5)16(2)20(6)24(29)10;2*1-2/h12-14,36H,1-11H3;2*1-2H3.
What are the key properties of 2-[4,6-bis(2,3,4,5,6-pentamethylphenyl)-1,3,5-triazin-2-yl]-5-methoxyphenol;ethane?
2-[4,6-bis(2,3,4,5,6-pentamethylphenyl)-1,3,5-triazin-2-yl]-5-methoxyphenol;ethane has a molecular weight of 555.81 g/mol, XLogP of 9.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis(2,3,4,5,6-pentamethylphenyl)-1,3,5-triazin-2-yl]-5-methoxyphenol;ethane is sourced from PubChem (CID 136630201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).