[4-[[4,6-bis[4-(4-fluorobenzoyl)phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-(4-fluorophenyl)methanone

C42H24F3N3O6 — CID 22620584

IUPAC[4-[[4,6-bis[4-(4-fluorobenzoyl)phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(Oc2nc(Oc3ccc(C(=O)c4ccc(F)cc4)cc3)nc(Oc3ccc(C(=O)c4ccc(F)cc4)cc3)n2)cc1
InChIInChI=1S/C42H24F3N3O6/c43-31-13-1-25(2-14-31)37(49)28-7-19-34(20-8-28)52-40-46-41(53-35-21-9-29(10-22-35)38(50)26-3-15-32(44)16-4-26)48-42(47-40)54-36-23-11-30(12-24-36)39(51)27-5-17-33(45)18-6-27/h1-24H
InChIKeyKKZJUIKBSYWCGH-UHFFFAOYSA-N
MW723.66 g/mol
LogP9.36
Rot. Bonds12

About [4-[[4,6-bis[4-(4-fluorobenzoyl)phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-(4-fluorophenyl)methanone

[4-[[4,6-bis[4-(4-fluorobenzoyl)phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-(4-fluorophenyl)methanone (PubChem CID 22620584) has the molecular formula C42H24F3N3O6 and a molecular weight of 723.66 g/mol. Its IUPAC name is [4-[[4,6-bis[4-(4-fluorobenzoyl)phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[[4,6-bis[4-(4-fluorobenzoyl)phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-(4-fluorophenyl)methanone
PubChem CID22620584
Molecular FormulaC42H24F3N3O6
Molecular Weight723.66 g/mol
Exact Mass723.16
IUPAC Name[4-[[4,6-bis[4-(4-fluorobenzoyl)phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)c1ccc(Oc2nc(Oc3ccc(C(=O)c4ccc(F)cc4)cc3)nc(Oc3ccc(C(=O)c4ccc(F)cc4)cc3)n2)cc1
InChIInChI=1S/C42H24F3N3O6/c43-31-13-1-25(2-14-31)37(49)28-7-19-34(20-8-28)52-40-46-41(53-35-21-9-29(10-22-35)38(50)26-3-15-32(44)16-4-26)48-42(47-40)54-36-23-11-30(12-24-36)39(51)27-5-17-33(45)18-6-27/h1-24H
InChIKeyKKZJUIKBSYWCGH-UHFFFAOYSA-N
XLogP9.36
TPSA117.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.66
LogP ≤ 59.36
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-(4-fluorobenzoyl)phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-(4-fluorophenyl)methanone?
The IUPAC name of [4-[[4,6-bis[4-(4-fluorobenzoyl)phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-(4-fluorophenyl)methanone (CID 22620584) is [4-[[4,6-bis[4-(4-fluorobenzoyl)phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [4-[[4,6-bis[4-(4-fluorobenzoyl)phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-(4-fluorophenyl)methanone?
The canonical SMILES for [4-[[4,6-bis[4-(4-fluorobenzoyl)phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)c1ccc(Oc2nc(Oc3ccc(C(=O)c4ccc(F)cc4)cc3)nc(Oc3ccc(C(=O)c4ccc(F)cc4)cc3)n2)cc1.
What is the InChIKey of [4-[[4,6-bis[4-(4-fluorobenzoyl)phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-(4-fluorophenyl)methanone?
The InChIKey is KKZJUIKBSYWCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24F3N3O6/c43-31-13-1-25(2-14-31)37(49)28-7-19-34(20-8-28)52-40-46-41(53-35-21-9-29(10-22-35)38(50)26-3-15-32(44)16-4-26)48-42(47-40)54-36-23-11-30(12-24-36)39(51)27-5-17-33(45)18-6-27/h1-24H.
What are the key properties of [4-[[4,6-bis[4-(4-fluorobenzoyl)phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-(4-fluorophenyl)methanone?
[4-[[4,6-bis[4-(4-fluorobenzoyl)phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-(4-fluorophenyl)methanone has a molecular weight of 723.66 g/mol, XLogP of 9.36, 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-(4-fluorobenzoyl)phenoxy]-1,3,5-triazin-2-yl]oxy]phenyl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 22620584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).