[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-6-methylheptyl] propanoate

C44H43N3O4 — CID 141485933

IUPAC[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-6-methylheptyl] propanoate
SMILESCCC(=O)OCC(CCCC(C)C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
InChIInChI=1S/C44H43N3O4/c1-4-41(49)50-29-38(17-11-12-30(2)3)51-37-26-27-39(40(48)28-37)44-46-42(35-22-18-33(19-23-35)31-13-7-5-8-14-31)45-43(47-44)36-24-20-34(21-25-36)32-15-9-6-10-16-32/h5-10,13-16,18-28,30,38,48H,4,11-12,17,29H2,1-3H3
InChIKeyNGAGROFHQFZBRT-UHFFFAOYSA-N
MW677.85 g/mol
LogP10.44
Rot. Bonds14

About [2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-6-methylheptyl] propanoate

[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-6-methylheptyl] propanoate (PubChem CID 141485933) has the molecular formula C44H43N3O4 and a molecular weight of 677.85 g/mol. Its IUPAC name is [2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-6-methylheptyl] propanoate.

Molecular Properties

Compound Name[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-6-methylheptyl] propanoate
PubChem CID141485933
Molecular FormulaC44H43N3O4
Molecular Weight677.85 g/mol
Exact Mass677.33
IUPAC Name[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-6-methylheptyl] propanoate
SMILESCCC(=O)OCC(CCCC(C)C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
InChIInChI=1S/C44H43N3O4/c1-4-41(49)50-29-38(17-11-12-30(2)3)51-37-26-27-39(40(48)28-37)44-46-42(35-22-18-33(19-23-35)31-13-7-5-8-14-31)45-43(47-44)36-24-20-34(21-25-36)32-15-9-6-10-16-32/h5-10,13-16,18-28,30,38,48H,4,11-12,17,29H2,1-3H3
InChIKeyNGAGROFHQFZBRT-UHFFFAOYSA-N
XLogP10.44
TPSA94.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.85
LogP ≤ 510.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]pentan-3-one
CID 165088688
3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-1-octan-2-yloxybutan-2-one
CID 163582279
[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate
CID 158677029
2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-[2-[methyl-bis(trimethylsilyloxy)silyl]propoxy]phenol
CID 136622044
2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propyl 2-methylprop-2-enoate;2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propyl prop-2-enoate
CID 158480090
bis[2-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl] dodecanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] decanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] hexanedioate;bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] octanedioate
CID 158563004
octyl 2-[3-hydroxy-4-[4-[2-hydroxy-4-[1-(6-methylheptoxy)-1-oxopropan-2-yl]oxyphenyl]-6-[2-hydroxy-4-(1-octoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]phenoxy]propanoate
CID 169156365
methyl 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxobutan-2-yl)oxyphenyl]-6-(4-methoxyphenyl)-1,3,5-triazin-2-yl]phenoxy]butanoate
CID 169156362
1-octoxyethyl 4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxybenzoate
CID 136934036
1-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]undecyl 2-methylprop-2-enoate
CID 136994075
2,2-bis(hydroxymethyl)butyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate;[2-[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoyloxymethyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate;methane;2-methylprop-2-enoyl chloride
CID 159450838
5-methoxy-2-[4-(4-methylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenol
CID 143220402

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-6-methylheptyl] propanoate?
The IUPAC name of [2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-6-methylheptyl] propanoate (CID 141485933) is [2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-6-methylheptyl] propanoate.
What is the SMILES notation for [2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-6-methylheptyl] propanoate?
The canonical SMILES for [2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-6-methylheptyl] propanoate is CCC(=O)OCC(CCCC(C)C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1.
What is the InChIKey of [2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-6-methylheptyl] propanoate?
The InChIKey is NGAGROFHQFZBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N3O4/c1-4-41(49)50-29-38(17-11-12-30(2)3)51-37-26-27-39(40(48)28-37)44-46-42(35-22-18-33(19-23-35)31-13-7-5-8-14-31)45-43(47-44)36-24-20-34(21-25-36)32-15-9-6-10-16-32/h5-10,13-16,18-28,30,38,48H,4,11-12,17,29H2,1-3H3.
What are the key properties of [2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-6-methylheptyl] propanoate?
[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-6-methylheptyl] propanoate has a molecular weight of 677.85 g/mol, XLogP of 10.44, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-6-methylheptyl] propanoate is sourced from PubChem (CID 141485933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).