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

C38H31N3O3 — CID 165088688

IUPAC2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]pentan-3-one
SMILESCCC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
InChIInChI=1S/C38H31N3O3/c1-3-34(42)25(2)44-32-22-23-33(35(43)24-32)38-40-36(30-18-14-28(15-19-30)26-10-6-4-7-11-26)39-37(41-38)31-20-16-29(17-21-31)27-12-8-5-9-13-27/h4-25,43H,3H2,1-2H3
InChIKeyWIHZTTJETSHNJY-UHFFFAOYSA-N
MW577.68 g/mol
LogP8.66
Rot. Bonds9

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

2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]pentan-3-one (PubChem CID 165088688) has the molecular formula C38H31N3O3 and a molecular weight of 577.68 g/mol. Its IUPAC name is 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]pentan-3-one.

Molecular Properties

Compound Name2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]pentan-3-one
PubChem CID165088688
Molecular FormulaC38H31N3O3
Molecular Weight577.68 g/mol
Exact Mass577.24
IUPAC Name2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]pentan-3-one
SMILESCCC(=O)C(C)Oc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c(O)c1
InChIInChI=1S/C38H31N3O3/c1-3-34(42)25(2)44-32-22-23-33(35(43)24-32)38-40-36(30-18-14-28(15-19-30)26-10-6-4-7-11-26)39-37(41-38)31-20-16-29(17-21-31)27-12-8-5-9-13-27/h4-25,43H,3H2,1-2H3
InChIKeyWIHZTTJETSHNJY-UHFFFAOYSA-N
XLogP8.66
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.68
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-1-octan-2-yloxybutan-2-one
CID 163582279
methyl 2-[3-hydroxy-4-[4-[2-hydroxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]-6-[4-(1-methoxy-1-oxopropan-2-yl)oxy-2-(3-oxopentan-2-yloxy)phenyl]-1,3,5-triazin-2-yl]phenoxy]propanoate
CID 135733764
[2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]-6-methylheptyl] propanoate
CID 141485933
[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] octyl carbonate
CID 158677029
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
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
2-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-5-[2-[methyl-bis(trimethylsilyloxy)silyl]propoxy]phenol
CID 136622044
[2-ethyl-2-[[2-methyl-1,3-di(prop-2-enoyloxy)propan-2-yl]carbamoyloxymethyl]butyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 136930181
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
[3-(2-prop-2-enoyloxyethylcarbamoyloxy)-2,2-bis(2-prop-2-enoyloxyethylcarbamoyloxymethyl)propyl] 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
CID 136930189
pentyl 2-[3-hydroxy-4-[4-(4-phenylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenoxy]propanoate
CID 137071439

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]pentan-3-one?
The IUPAC name of 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]pentan-3-one (CID 165088688) is 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]pentan-3-one.
What is the SMILES notation for 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]pentan-3-one?
The canonical SMILES for 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]pentan-3-one is CCC(=O)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]pentan-3-one?
The InChIKey is WIHZTTJETSHNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31N3O3/c1-3-34(42)25(2)44-32-22-23-33(35(43)24-32)38-40-36(30-18-14-28(15-19-30)26-10-6-4-7-11-26)39-37(41-38)31-20-16-29(17-21-31)27-12-8-5-9-13-27/h4-25,43H,3H2,1-2H3.
What are the key properties of 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]pentan-3-one?
2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]pentan-3-one has a molecular weight of 577.68 g/mol, XLogP of 8.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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]pentan-3-one is sourced from PubChem (CID 165088688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).