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

C40H26N4O — CID 170027959

IUPAC2-[3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3ccc(-c4cccc(-c5nc6ccccc6o5)c4)cc3)n2)cc1
InChIInChI=1S/C40H26N4O/c1-3-12-29(13-4-1)37-42-38(30-14-5-2-6-15-30)44-39(43-37)34-19-8-7-18-33(34)28-24-22-27(23-25-28)31-16-11-17-32(26-31)40-41-35-20-9-10-21-36(35)45-40/h1-26H
InChIKeyVGVQIKFEZFYFSV-UHFFFAOYSA-N
MW578.68 g/mol
LogP10.01
Rot. Bonds6

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

2-[3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (PubChem CID 170027959) has the molecular formula C40H26N4O and a molecular weight of 578.68 g/mol. Its IUPAC name is 2-[3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
PubChem CID170027959
Molecular FormulaC40H26N4O
Molecular Weight578.68 g/mol
Exact Mass578.21
IUPAC Name2-[3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3ccc(-c4cccc(-c5nc6ccccc6o5)c4)cc3)n2)cc1
InChIInChI=1S/C40H26N4O/c1-3-12-29(13-4-1)37-42-38(30-14-5-2-6-15-30)44-39(43-37)34-19-8-7-18-33(34)28-24-22-27(23-25-28)31-16-11-17-32(26-31)40-41-35-20-9-10-21-36(35)45-40/h1-26H
InChIKeyVGVQIKFEZFYFSV-UHFFFAOYSA-N
XLogP10.01
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.68
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 170681660
2-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 170681641
2-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-1,3-benzoxazole
CID 147257373
2-[4-[4-[4-dibenzofuran-1-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1,3-benzoxazole
CID 170681623
2-(4-phenylphenyl)-4-[2-(4-phenylphenyl)phenyl]-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 171052368
2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzoxazole
CID 70830032
2-[2-(4-phenylphenyl)phenyl]-1,3-benzoxazole
CID 19044929
2-phenyl-4,6-bis[2-[3-(2-phenylphenyl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4,6-bis[2-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4,6-bis[2-[3-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine;2-phenyl-4,6-bis[2-[4-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 157180464
2-[3-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 762888
2-[4-carbazol-9-yl-3-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 149472861
2-[3-[4-(4-tert-butylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 174264001
2-[3-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 153029194

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole (CID 170027959) is 2-[3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3ccc(-c4cccc(-c5nc6ccccc6o5)c4)cc3)n2)cc1.
What is the InChIKey of 2-[3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
The InChIKey is VGVQIKFEZFYFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4O/c1-3-12-29(13-4-1)37-42-38(30-14-5-2-6-15-30)44-39(43-37)34-19-8-7-18-33(34)28-24-22-27(23-25-28)31-16-11-17-32(26-31)40-41-35-20-9-10-21-36(35)45-40/h1-26H.
What are the key properties of 2-[3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole?
2-[3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 578.68 g/mol, XLogP of 10.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 170027959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).