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

C28H18N4O — CID 153493031

IUPAC3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4noc5ccccc45)c3)n2)cc1
InChIInChI=1S/C28H18N4O/c1-3-10-19(11-4-1)26-29-27(20-12-5-2-6-13-20)31-28(30-26)22-15-9-14-21(18-22)25-23-16-7-8-17-24(23)33-32-25/h1-18H
InChIKeyHHUXPXFNBYHJGQ-UHFFFAOYSA-N
MW426.48 g/mol
LogP6.68
Rot. Bonds4

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

3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-benzoxazole (PubChem CID 153493031) has the molecular formula C28H18N4O and a molecular weight of 426.48 g/mol. Its IUPAC name is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-benzoxazole
PubChem CID153493031
Molecular FormulaC28H18N4O
Molecular Weight426.48 g/mol
Exact Mass426.15
IUPAC Name3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4noc5ccccc45)c3)n2)cc1
InChIInChI=1S/C28H18N4O/c1-3-10-19(11-4-1)26-29-27(20-12-5-2-6-13-20)31-28(30-26)22-15-9-14-21(18-22)25-23-16-7-8-17-24(23)33-32-25/h1-18H
InChIKeyHHUXPXFNBYHJGQ-UHFFFAOYSA-N
XLogP6.68
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methanamine;methane;3-phenyl-1,2-benzoxazole
CID 175235324
3-anthracen-2-yl-1,2-benzoxazole
CID 153493009
2-dibenzofuran-3-yl-4-[3-(3-dibenzofuran-3-ylphenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 138625830
2-[3-(23-oxahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14(22),15,17,19-undecaen-17-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155429636
2-dibenzofuran-3-yl-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]quinoxaline
CID 168746371
4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628784
4-[3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628785
2,4-diphenyl-6-[3-[3-[3-(3,5,6-triphenylpyrazin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 151298818
2-dibenzofuran-3-yl-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 138625817
2-(3-dibenzofuran-2-ylphenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 176837493
2-(3-dibenzofuran-2-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 138729915
2-dibenzofuran-3-yl-4-(4-dibenzofuran-3-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 168850143

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-benzoxazole (CID 153493031) is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-benzoxazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4noc5ccccc45)c3)n2)cc1.
What is the InChIKey of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-benzoxazole?
The InChIKey is HHUXPXFNBYHJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4O/c1-3-10-19(11-4-1)26-29-27(20-12-5-2-6-13-20)31-28(30-26)22-15-9-14-21(18-22)25-23-16-7-8-17-24(23)33-32-25/h1-18H.
What are the key properties of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-benzoxazole?
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-benzoxazole has a molecular weight of 426.48 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 153493031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).