[4-[[4,6-bis(4-benzoylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]-phenylmethanone

C42H27N3O6 — CID 22620586

IUPAC[4-[[4,6-bis(4-benzoylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(Oc2nc(Oc3ccc(C(=O)c4ccccc4)cc3)nc(Oc3ccc(C(=O)c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C42H27N3O6/c46-37(28-10-4-1-5-11-28)31-16-22-34(23-17-31)49-40-43-41(50-35-24-18-32(19-25-35)38(47)29-12-6-2-7-13-29)45-42(44-40)51-36-26-20-33(21-27-36)39(48)30-14-8-3-9-15-30/h1-27H
InChIKeyOLNXCZATJQTYFP-UHFFFAOYSA-N
MW669.69 g/mol
LogP8.94
Rot. Bonds12

About [4-[[4,6-bis(4-benzoylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]-phenylmethanone

[4-[[4,6-bis(4-benzoylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]-phenylmethanone (PubChem CID 22620586) has the molecular formula C42H27N3O6 and a molecular weight of 669.69 g/mol. Its IUPAC name is [4-[[4,6-bis(4-benzoylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[4,6-bis(4-benzoylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]-phenylmethanone
PubChem CID22620586
Molecular FormulaC42H27N3O6
Molecular Weight669.69 g/mol
Exact Mass669.19
IUPAC Name[4-[[4,6-bis(4-benzoylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(Oc2nc(Oc3ccc(C(=O)c4ccccc4)cc3)nc(Oc3ccc(C(=O)c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C42H27N3O6/c46-37(28-10-4-1-5-11-28)31-16-22-34(23-17-31)49-40-43-41(50-35-24-18-32(19-25-35)38(47)29-12-6-2-7-13-29)45-42(44-40)51-36-26-20-33(21-27-36)39(48)30-14-8-3-9-15-30/h1-27H
InChIKeyOLNXCZATJQTYFP-UHFFFAOYSA-N
XLogP8.94
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.69
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[[4,6-bis(4-benzoylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]-phenylmethanone?
The IUPAC name of [4-[[4,6-bis(4-benzoylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]-phenylmethanone (CID 22620586) is [4-[[4,6-bis(4-benzoylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[[4,6-bis(4-benzoylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]-phenylmethanone?
The canonical SMILES for [4-[[4,6-bis(4-benzoylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(Oc2nc(Oc3ccc(C(=O)c4ccccc4)cc3)nc(Oc3ccc(C(=O)c4ccccc4)cc3)n2)cc1.
What is the InChIKey of [4-[[4,6-bis(4-benzoylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]-phenylmethanone?
The InChIKey is OLNXCZATJQTYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3O6/c46-37(28-10-4-1-5-11-28)31-16-22-34(23-17-31)49-40-43-41(50-35-24-18-32(19-25-35)38(47)29-12-6-2-7-13-29)45-42(44-40)51-36-26-20-33(21-27-36)39(48)30-14-8-3-9-15-30/h1-27H.
What are the key properties of [4-[[4,6-bis(4-benzoylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]-phenylmethanone?
[4-[[4,6-bis(4-benzoylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]-phenylmethanone has a molecular weight of 669.69 g/mol, XLogP of 8.94, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4,6-bis(4-benzoylphenoxy)-1,3,5-triazin-2-yl]oxy]phenyl]-phenylmethanone is sourced from PubChem (CID 22620586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).