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

C39H33N3O — CID 176871993

IUPAC4-(1-adamantyl)-7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc(C56CC7CC(CC(C7)C5)C6)c5ncoc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C39H33N3O/c1-3-8-28(9-4-1)34-20-35(42-38(41-34)29-10-5-2-6-11-29)31-13-7-12-30(19-31)32-14-15-33(36-37(32)43-24-40-36)39-21-25-16-26(22-39)18-27(17-25)23-39/h1-15,19-20,24-27H,16-18,21-23H2
InChIKeySMJYVISBQQVBNG-UHFFFAOYSA-N
MW559.71 g/mol
LogP9.75
Rot. Bonds5

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

4-(1-adamantyl)-7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole (PubChem CID 176871993) has the molecular formula C39H33N3O and a molecular weight of 559.71 g/mol. Its IUPAC name is 4-(1-adamantyl)-7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name4-(1-adamantyl)-7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
PubChem CID176871993
Molecular FormulaC39H33N3O
Molecular Weight559.71 g/mol
Exact Mass559.26
IUPAC Name4-(1-adamantyl)-7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc(C56CC7CC(CC(C7)C5)C6)c5ncoc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C39H33N3O/c1-3-8-28(9-4-1)34-20-35(42-38(41-34)29-10-5-2-6-11-29)31-13-7-12-30(19-31)32-14-15-33(36-37(32)43-24-40-36)39-21-25-16-26(22-39)18-27(17-25)23-39/h1-15,19-20,24-27H,16-18,21-23H2
InChIKeySMJYVISBQQVBNG-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-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871999
4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 176871981
7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176872063
4-(1-adamantyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 176872031
7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole
CID 176872066
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
7-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871925
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
7-[7-(1-adamantyl)dibenzofuran-3-yl]-4-(2,6-diphenyl-4-pyridinyl)-1,3-benzoxazole
CID 176871913
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

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 4-(1-adamantyl)-7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole (CID 176871993) is 4-(1-adamantyl)-7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 4-(1-adamantyl)-7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 4-(1-adamantyl)-7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole is c1ccc(-c2cc(-c3cccc(-c4ccc(C56CC7CC(CC(C7)C5)C6)c5ncoc45)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-(1-adamantyl)-7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole?
The InChIKey is SMJYVISBQQVBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N3O/c1-3-8-28(9-4-1)34-20-35(42-38(41-34)29-10-5-2-6-11-29)31-13-7-12-30(19-31)32-14-15-33(36-37(32)43-24-40-36)39-21-25-16-26(22-39)18-27(17-25)23-39/h1-15,19-20,24-27H,16-18,21-23H2.
What are the key properties of 4-(1-adamantyl)-7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole?
4-(1-adamantyl)-7-[3-(2,6-diphenylpyrimidin-4-yl)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-(1-adamantyl)-7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 176871993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).