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

C51H31N5O2 — CID 176740351

IUPAC2-[3-(1,3-benzoxazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)nc(-c4ccc5ccccc5c4)n3)c2)cc1
InChIInChI=1S/C51H31N5O2/c1-3-13-32(14-4-1)37-26-38(33-15-5-2-6-16-33)28-39(27-37)48-54-47(36-24-23-34-17-7-8-18-35(34)25-36)55-49(56-48)40-29-41(50-52-43-19-9-11-21-45(43)57-50)31-42(30-40)51-53-44-20-10-12-22-46(44)58-51/h1-31H
InChIKeyRTAOGACWGQHSCY-UHFFFAOYSA-N
MW745.84 g/mol
LogP12.98
Rot. Bonds7

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

2-[3-(1,3-benzoxazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 176740351) has the molecular formula C51H31N5O2 and a molecular weight of 745.84 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(1,3-benzoxazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
PubChem CID176740351
Molecular FormulaC51H31N5O2
Molecular Weight745.84 g/mol
Exact Mass745.25
IUPAC Name2-[3-(1,3-benzoxazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)nc(-c4ccc5ccccc5c4)n3)c2)cc1
InChIInChI=1S/C51H31N5O2/c1-3-13-32(14-4-1)37-26-38(33-15-5-2-6-16-33)28-39(27-37)48-54-47(36-24-23-34-17-7-8-18-35(34)25-36)55-49(56-48)40-29-41(50-52-43-19-9-11-21-45(43)57-50)31-42(30-40)51-53-44-20-10-12-22-46(44)58-51/h1-31H
InChIKeyRTAOGACWGQHSCY-UHFFFAOYSA-N
XLogP12.98
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.84
LogP ≤ 512.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]-1,3-benzoxazole
CID 70830032
2-(3,5-diphenylphenyl)-1,3-benzoxazole
CID 134237405
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-[4-[6-(4-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 170046632
2-[4-[4-(2-naphthalen-2-ylquinazolin-4-yl)phenyl]phenyl]-1,3-benzoxazole
CID 147685695
2-phenyl-6-[6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,3-benzoxazole
CID 153310091
2-dibenzofuran-2-yl-4-(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazine
CID 177119552
2-dibenzofuran-3-yl-4-(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazine
CID 154934269
2,4-bis(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazine;2-[3,5-bis(4-naphthalen-2-ylphenyl)phenyl]naphthalene;2-naphthalen-2-yl-4,6-bis(3-naphthalen-2-ylphenyl)-1,3,5-triazine
CID 163792749
2-dibenzofuran-2-yl-4-(3-naphthalen-2-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine
CID 138729836
2-(3-dibenzofuran-3-yl-5-phenylphenyl)-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 172545443

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole (CID 176740351) is 2-[3-(1,3-benzoxazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(1,3-benzoxazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(1,3-benzoxazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is c1ccc(-c2cc(-c3ccccc3)cc(-c3nc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)nc(-c4ccc5ccccc5c4)n3)c2)cc1.
What is the InChIKey of 2-[3-(1,3-benzoxazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is RTAOGACWGQHSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5O2/c1-3-13-32(14-4-1)37-26-38(33-15-5-2-6-16-33)28-39(27-37)48-54-47(36-24-23-34-17-7-8-18-35(34)25-36)55-49(56-48)40-29-41(50-52-43-19-9-11-21-45(43)57-50)31-42(30-40)51-53-44-20-10-12-22-46(44)58-51/h1-31H.
What are the key properties of 2-[3-(1,3-benzoxazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole?
2-[3-(1,3-benzoxazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 745.84 g/mol, XLogP of 12.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzoxazol-2-yl)-5-[4-(3,5-diphenylphenyl)-6-naphthalen-2-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 176740351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).