4-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole

C39H33N3O — CID 176871923

IUPAC4-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6ocnc56)cc4)cc3)nc(C34CC5CC(CC(C5)C3)C4)n2)cc1
InChIInChI=1S/C39H33N3O/c1-2-5-31(6-3-1)34-20-35(42-38(41-34)39-21-25-17-26(22-39)19-27(18-25)23-39)32-15-11-29(12-16-32)28-9-13-30(14-10-28)33-7-4-8-36-37(33)40-24-43-36/h1-16,20,24-27H,17-19,21-23H2
InChIKeyUOHINBWSYNEXGK-UHFFFAOYSA-N
MW559.71 g/mol
LogP9.75
Rot. Bonds5

About 4-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole

4-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole (PubChem CID 176871923) has the molecular formula C39H33N3O and a molecular weight of 559.71 g/mol. Its IUPAC name is 4-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name4-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole
PubChem CID176871923
Molecular FormulaC39H33N3O
Molecular Weight559.71 g/mol
Exact Mass559.26
IUPAC Name4-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6ocnc56)cc4)cc3)nc(C34CC5CC(CC(C5)C3)C4)n2)cc1
InChIInChI=1S/C39H33N3O/c1-2-5-31(6-3-1)34-20-35(42-38(41-34)39-21-25-17-26(22-39)19-27(18-25)23-39)32-15-11-29(12-16-32)28-9-13-30(14-10-28)33-7-4-8-36-37(33)40-24-43-36/h1-16,20,24-27H,17-19,21-23H2
InChIKeyUOHINBWSYNEXGK-UHFFFAOYSA-N
XLogP9.75
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[4-[2,6-bis[4-(1-adamantyl)phenyl]-4-pyridinyl]phenyl]phenyl]-1,3-benzoxazole
CID 176871966
7-[4-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]-1,3-benzoxazole
CID 176871975
4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871999
7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176872063
7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole
CID 176872021
4-(1-adamantyl)-7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871993
7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole
CID 176872066
7-[7-(1-adamantyl)dibenzofuran-3-yl]-4-(2,6-diphenyl-4-pyridinyl)-1,3-benzoxazole
CID 176871913
4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 176871981
2-[4-(1-adamantyl)phenyl]-6-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 176871903
7-[4-[4,6-bis(1-adamantyl)-1,3,5-triazin-2-yl]phenyl]-4-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole
CID 176871919
4-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole
CID 176871859

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 4-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole (CID 176871923) is 4-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 4-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 4-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6ocnc56)cc4)cc3)nc(C34CC5CC(CC(C5)C3)C4)n2)cc1.
What is the InChIKey of 4-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole?
The InChIKey is UOHINBWSYNEXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N3O/c1-2-5-31(6-3-1)34-20-35(42-38(41-34)39-21-25-17-26(22-39)19-27(18-25)23-39)32-15-11-29(12-16-32)28-9-13-30(14-10-28)33-7-4-8-36-37(33)40-24-43-36/h1-16,20,24-27H,17-19,21-23H2.
What are the key properties of 4-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole?
4-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 559.71 g/mol, XLogP of 9.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 176871923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).