7-[4-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]-1,3-benzoxazole

C40H34N2O — CID 176871975

IUPAC7-[4-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5ncoc45)cc3)cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)n2)cc1
InChIInChI=1S/C40H34N2O/c1-2-5-31(6-3-1)37-20-33(29-9-11-30(12-10-29)35-7-4-8-36-39(35)43-25-41-36)21-38(42-37)32-13-15-34(16-14-32)40-22-26-17-27(23-40)19-28(18-26)24-40/h1-16,20-21,25-28H,17-19,22-24H2
InChIKeyVAPHXTFOYBGAEU-UHFFFAOYSA-N
MW558.73 g/mol
LogP10.36
Rot. Bonds5

About 7-[4-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]-1,3-benzoxazole

7-[4-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]-1,3-benzoxazole (PubChem CID 176871975) has the molecular formula C40H34N2O and a molecular weight of 558.73 g/mol. Its IUPAC name is 7-[4-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name7-[4-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]-1,3-benzoxazole
PubChem CID176871975
Molecular FormulaC40H34N2O
Molecular Weight558.73 g/mol
Exact Mass558.27
IUPAC Name7-[4-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccc(-c4cccc5ncoc45)cc3)cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)n2)cc1
InChIInChI=1S/C40H34N2O/c1-2-5-31(6-3-1)37-20-33(29-9-11-30(12-10-29)35-7-4-8-36-39(35)43-25-41-36)21-38(42-37)32-13-15-34(16-14-32)40-22-26-17-27(23-40)19-28(18-26)24-40/h1-16,20-21,25-28H,17-19,22-24H2
InChIKeyVAPHXTFOYBGAEU-UHFFFAOYSA-N
XLogP10.36
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-[4-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[4-[2,6-bis[4-(1-adamantyl)phenyl]-4-pyridinyl]phenyl]phenyl]-1,3-benzoxazole
CID 176871966
7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole
CID 176872021
4-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole
CID 176871923
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)phenyl]-1,3-benzoxazole
CID 176871999
4-[3-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-2,6-diphenylpyridine
CID 164818783
7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176872063
4-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-7-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole
CID 176871859
7-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-4-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole
CID 176871852
4-(1-adamantyl)-7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871993
2-(1-adamantyl)-5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-benzoxazole
CID 176871958
4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine
CID 169054724

Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 7-[4-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]-1,3-benzoxazole (CID 176871975) is 7-[4-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 7-[4-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 7-[4-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]-1,3-benzoxazole is c1ccc(-c2cc(-c3ccc(-c4cccc5ncoc45)cc3)cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)n2)cc1.
What is the InChIKey of 7-[4-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]-1,3-benzoxazole?
The InChIKey is VAPHXTFOYBGAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2O/c1-2-5-31(6-3-1)37-20-33(29-9-11-30(12-10-29)35-7-4-8-36-39(35)43-25-41-36)21-38(42-37)32-13-15-34(16-14-32)40-22-26-17-27(23-40)19-28(18-26)24-40/h1-16,20-21,25-28H,17-19,22-24H2.
What are the key properties of 7-[4-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]-1,3-benzoxazole?
7-[4-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]-1,3-benzoxazole has a molecular weight of 558.73 g/mol, XLogP of 10.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 176871975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).