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

C49H47N3O — CID 176871903

IUPAC2-[4-(1-adamantyl)phenyl]-6-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5nc(-c6ccc(C78CC9CC(CC(C9)C7)C8)cc6)oc5c4)cc3)nc(C34CC5CC(CC(C5)C3)C4)n2)cc1
InChIInChI=1S/C49H47N3O/c1-2-4-37(5-3-1)43-23-44(52-47(51-43)49-27-33-19-34(28-49)21-35(20-33)29-49)38-8-6-36(7-9-38)40-12-15-42-45(22-40)53-46(50-42)39-10-13-41(14-11-39)48-24-30-16-31(25-48)18-32(17-30)26-48/h1-15,22-23,30-35H,16-21,24-29H2
InChIKeyQTGATVCDYREDGU-UHFFFAOYSA-N
MW693.94 g/mol
LogP12.22
Rot. Bonds6

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

2-[4-(1-adamantyl)phenyl]-6-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-benzoxazole (PubChem CID 176871903) has the molecular formula C49H47N3O and a molecular weight of 693.94 g/mol. Its IUPAC name is 2-[4-(1-adamantyl)phenyl]-6-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1-adamantyl)phenyl]-6-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-benzoxazole
PubChem CID176871903
Molecular FormulaC49H47N3O
Molecular Weight693.94 g/mol
Exact Mass693.37
IUPAC Name2-[4-(1-adamantyl)phenyl]-6-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5nc(-c6ccc(C78CC9CC(CC(C9)C7)C8)cc6)oc5c4)cc3)nc(C34CC5CC(CC(C5)C3)C4)n2)cc1
InChIInChI=1S/C49H47N3O/c1-2-4-37(5-3-1)43-23-44(52-47(51-43)49-27-33-19-34(28-49)21-35(20-33)29-49)38-8-6-36(7-9-38)40-12-15-42-45(22-40)53-46(50-42)39-10-13-41(14-11-39)48-24-30-16-31(25-48)18-32(17-30)26-48/h1-15,22-23,30-35H,16-21,24-29H2
InChIKeyQTGATVCDYREDGU-UHFFFAOYSA-N
XLogP12.22
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.94
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-6-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 153017614
6-(2,6-diphenylpyrimidin-4-yl)-2-phenyl-1,3-benzoxazole
CID 147790794
4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine
CID 169054724
2-(1-adamantyl)-5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-benzoxazole
CID 176871958
6-[4-(4-bromophenyl)phenyl]-2-phenyl-1,3-benzoxazole
CID 170716750
4-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole
CID 176871923
2-phenyl-6-[9-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]fluoren-9-yl]-1,3-benzoxazole
CID 146581854
6-phenyl-2-[4-[(E)-2-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
CID 23146226
6-phenyl-2-[4-[2-[4-(6-phenyl-1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzoxazole
CID 68836717
N-phenyl-4-[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]aniline
CID 170716724
2-phenyl-6-[6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,3-benzoxazole
CID 153310091
N-[4-[6-[4-(1-adamantyl)phenyl]naphthalen-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 139352768

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-adamantyl)phenyl]-6-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(1-adamantyl)phenyl]-6-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-benzoxazole (CID 176871903) is 2-[4-(1-adamantyl)phenyl]-6-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1-adamantyl)phenyl]-6-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1-adamantyl)phenyl]-6-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-benzoxazole is c1ccc(-c2cc(-c3ccc(-c4ccc5nc(-c6ccc(C78CC9CC(CC(C9)C7)C8)cc6)oc5c4)cc3)nc(C34CC5CC(CC(C5)C3)C4)n2)cc1.
What is the InChIKey of 2-[4-(1-adamantyl)phenyl]-6-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The InChIKey is QTGATVCDYREDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47N3O/c1-2-4-37(5-3-1)43-23-44(52-47(51-43)49-27-33-19-34(28-49)21-35(20-33)29-49)38-8-6-36(7-9-38)40-12-15-42-45(22-40)53-46(50-42)39-10-13-41(14-11-39)48-24-30-16-31(25-48)18-32(17-30)26-48/h1-15,22-23,30-35H,16-21,24-29H2.
What are the key properties of 2-[4-(1-adamantyl)phenyl]-6-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-benzoxazole?
2-[4-(1-adamantyl)phenyl]-6-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-benzoxazole has a molecular weight of 693.94 g/mol, XLogP of 12.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-adamantyl)phenyl]-6-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 176871903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).