4,6-bis(4-naphthalen-1-ylphenyl)-2-[3-(4-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole

C56H36N2O — CID 137473226

IUPAC4,6-bis(4-naphthalen-1-ylphenyl)-2-[3-(4-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1cncc(-c2ccc(-c3cccc(-c4nc5c(-c6ccc(-c7cccc8ccccc78)cc6)cc(-c6ccc(-c7cccc8ccccc78)cc6)cc5o4)c3)cc2)c1
InChIInChI=1S/C56H36N2O/c1-3-16-49-40(9-1)11-6-18-51(49)42-26-24-39(25-27-42)48-34-53(44-30-28-43(29-31-44)52-19-7-12-41-10-2-4-17-50(41)52)55-54(35-48)59-56(58-55)46-14-5-13-45(33-46)37-20-22-38(23-21-37)47-15-8-32-57-36-47/h1-36H
InChIKeyPLOOEKLWKLEFQZ-UHFFFAOYSA-N
MW752.92 g/mol
LogP15.20
Rot. Bonds7

About 4,6-bis(4-naphthalen-1-ylphenyl)-2-[3-(4-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole

4,6-bis(4-naphthalen-1-ylphenyl)-2-[3-(4-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole (PubChem CID 137473226) has the molecular formula C56H36N2O and a molecular weight of 752.92 g/mol. Its IUPAC name is 4,6-bis(4-naphthalen-1-ylphenyl)-2-[3-(4-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name4,6-bis(4-naphthalen-1-ylphenyl)-2-[3-(4-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole
PubChem CID137473226
Molecular FormulaC56H36N2O
Molecular Weight752.92 g/mol
Exact Mass752.28
IUPAC Name4,6-bis(4-naphthalen-1-ylphenyl)-2-[3-(4-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1cncc(-c2ccc(-c3cccc(-c4nc5c(-c6ccc(-c7cccc8ccccc78)cc6)cc(-c6ccc(-c7cccc8ccccc78)cc6)cc5o4)c3)cc2)c1
InChIInChI=1S/C56H36N2O/c1-3-16-49-40(9-1)11-6-18-51(49)42-26-24-39(25-27-42)48-34-53(44-30-28-43(29-31-44)52-19-7-12-41-10-2-4-17-50(41)52)55-54(35-48)59-56(58-55)46-14-5-13-45(33-46)37-20-22-38(23-21-37)47-15-8-32-57-36-47/h1-36H
InChIKeyPLOOEKLWKLEFQZ-UHFFFAOYSA-N
XLogP15.20
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.92
LogP ≤ 515.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-pyridin-3-ylphenyl)-4,6-di(triphenylen-2-yl)-1,3-benzoxazole
CID 137473248
2-(4-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-4-(4-pyridin-3-ylphenyl)-1,3-benzoxazole
CID 137473254
4,6-bis(3,5-diphenylphenyl)-2-pyridin-3-yl-1,3-benzoxazole;4,6-bis[3-(4-ethylphenyl)phenyl]-2-(4-pyridin-3-ylphenyl)-1,3-benzoxazole;2-(4-naphthalen-1-ylphenyl)-6-phenanthren-9-yl-4-(3-pyridin-3-ylphenyl)-1,3-benzoxazole;6-(3-phenylphenyl)-4-(3-pyridin-3-ylphenyl)-2-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3-benzoxazole
CID 158589274
6-isoquinolin-5-yl-2-[4-(4-pyridin-3-ylphenyl)phenyl]-4-quinolin-4-yl-1,3-benzoxazole
CID 137473379
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-6-pyridin-3-yl-1,3-benzoxazole
CID 153310215
2-phenyl-4-(3-pyridin-3-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3-benzoxazole
CID 137473260
6-(4-phenanthren-9-ylphenyl)-2-[4-(3-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole
CID 137473475
6-(3-dibenzofuran-4-ylphenyl)-2,4-bis(4-phenylphenyl)-1,3-benzoxazole
CID 137473418
2-(3-naphthalen-1-ylphenyl)-4-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyridine
CID 134320914
2-(4-naphthalen-1-ylphenyl)-5-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole;2-(4-naphthalen-2-ylphenyl)-5-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole;2-naphthalen-2-yl-5-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole;2-(3-phenylphenyl)-5-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole;2-(4-phenylphenyl)-5-[4-(10-pyridin-3-ylanthracen-9-yl)phenyl]-1,3,4-oxadiazole
CID 157293411
2-(4-naphthalen-1-ylphenyl)-4,6-bis(3-pyridin-3-ylphenyl)benzotriazole
CID 58050368
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-naphthalen-1-yl-2-phenyl-1,3-benzoxazole
CID 153310365

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4-naphthalen-1-ylphenyl)-2-[3-(4-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 4,6-bis(4-naphthalen-1-ylphenyl)-2-[3-(4-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole (CID 137473226) is 4,6-bis(4-naphthalen-1-ylphenyl)-2-[3-(4-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 4,6-bis(4-naphthalen-1-ylphenyl)-2-[3-(4-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 4,6-bis(4-naphthalen-1-ylphenyl)-2-[3-(4-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole is c1cncc(-c2ccc(-c3cccc(-c4nc5c(-c6ccc(-c7cccc8ccccc78)cc6)cc(-c6ccc(-c7cccc8ccccc78)cc6)cc5o4)c3)cc2)c1.
What is the InChIKey of 4,6-bis(4-naphthalen-1-ylphenyl)-2-[3-(4-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole?
The InChIKey is PLOOEKLWKLEFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N2O/c1-3-16-49-40(9-1)11-6-18-51(49)42-26-24-39(25-27-42)48-34-53(44-30-28-43(29-31-44)52-19-7-12-41-10-2-4-17-50(41)52)55-54(35-48)59-56(58-55)46-14-5-13-45(33-46)37-20-22-38(23-21-37)47-15-8-32-57-36-47/h1-36H.
What are the key properties of 4,6-bis(4-naphthalen-1-ylphenyl)-2-[3-(4-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole?
4,6-bis(4-naphthalen-1-ylphenyl)-2-[3-(4-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole has a molecular weight of 752.92 g/mol, XLogP of 15.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4-naphthalen-1-ylphenyl)-2-[3-(4-pyridin-3-ylphenyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 137473226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).