2-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

C28H16F2N4O — CID 70830023

IUPAC2-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESFc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3ccc(-c4nc5ccccc5o4)cc3)n2)cc1
InChIInChI=1S/C28H16F2N4O/c29-21-13-9-18(10-14-21)26-32-25(33-27(34-26)19-11-15-22(30)16-12-19)17-5-7-20(8-6-17)28-31-23-3-1-2-4-24(23)35-28/h1-16H
InChIKeyDCJMYKDNCOWNPA-UHFFFAOYSA-N
MW462.46 g/mol
LogP6.96
Rot. Bonds4

About 2-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole

2-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 70830023) has the molecular formula C28H16F2N4O and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
PubChem CID70830023
Molecular FormulaC28H16F2N4O
Molecular Weight462.46 g/mol
Exact Mass462.13
IUPAC Name2-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESFc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3ccc(-c4nc5ccccc5o4)cc3)n2)cc1
InChIInChI=1S/C28H16F2N4O/c29-21-13-9-18(10-14-21)26-32-25(33-27(34-26)19-11-15-22(30)16-12-19)17-5-7-20(8-6-17)28-31-23-3-1-2-4-24(23)35-28/h1-16H
InChIKeyDCJMYKDNCOWNPA-UHFFFAOYSA-N
XLogP6.96
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (CID 70830023) is 2-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is Fc1ccc(-c2nc(-c3ccc(F)cc3)nc(-c3ccc(-c4nc5ccccc5o4)cc3)n2)cc1.
What is the InChIKey of 2-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is DCJMYKDNCOWNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F2N4O/c29-21-13-9-18(10-14-21)26-32-25(33-27(34-26)19-11-15-22(30)16-12-19)17-5-7-20(8-6-17)28-31-23-3-1-2-4-24(23)35-28/h1-16H.
What are the key properties of 2-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 462.46 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,6-bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 70830023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).