7-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole

C42H33N3O — CID 176871925

IUPAC7-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc(-c5ccc(C6CC7CCC6C7)cc5)c5ocnc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C42H33N3O/c1-3-8-30(9-4-1)38-25-39(45-42(44-38)31-10-5-2-6-11-31)34-13-7-12-32(24-34)35-20-21-36(41-40(35)43-26-46-41)28-16-18-29(19-17-28)37-23-27-14-15-33(37)22-27/h1-13,16-21,24-27,33,37H,14-15,22-23H2
InChIKeyFFZDJZHNWBYLAV-UHFFFAOYSA-N
MW595.75 g/mol
LogP10.86
Rot. Bonds6

About 7-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole

7-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole (PubChem CID 176871925) has the molecular formula C42H33N3O and a molecular weight of 595.75 g/mol. Its IUPAC name is 7-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name7-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
PubChem CID176871925
Molecular FormulaC42H33N3O
Molecular Weight595.75 g/mol
Exact Mass595.26
IUPAC Name7-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc(-c5ccc(C6CC7CCC6C7)cc5)c5ocnc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C42H33N3O/c1-3-8-30(9-4-1)38-25-39(45-42(44-38)31-10-5-2-6-11-31)34-13-7-12-32(24-34)35-20-21-36(41-40(35)43-26-46-41)28-16-18-29(19-17-28)37-23-27-14-15-33(37)22-27/h1-13,16-21,24-27,33,37H,14-15,22-23H2
InChIKeyFFZDJZHNWBYLAV-UHFFFAOYSA-N
XLogP10.86
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.75
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176872063
4-(1-adamantyl)-7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871993
4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871999
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-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 176871981
2-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-dibenzofuran-1-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 177112766
4-(3-cuban-1-ylphenyl)-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole
CID 176872024
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-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole
CID 176872066
7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole
CID 176872021
N-[4-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]phenyl]-N-(4-naphthalen-1-ylphenyl)-4-phenylaniline
CID 170179842

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 7-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole (CID 176871925) is 7-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 7-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 7-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole is c1ccc(-c2cc(-c3cccc(-c4ccc(-c5ccc(C6CC7CCC6C7)cc5)c5ocnc45)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 7-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole?
The InChIKey is FFZDJZHNWBYLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H33N3O/c1-3-8-30(9-4-1)38-25-39(45-42(44-38)31-10-5-2-6-11-31)34-13-7-12-32(24-34)35-20-21-36(41-40(35)43-26-46-41)28-16-18-29(19-17-28)37-23-27-14-15-33(37)22-27/h1-13,16-21,24-27,33,37H,14-15,22-23H2.
What are the key properties of 7-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole?
7-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole has a molecular weight of 595.75 g/mol, XLogP of 10.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 176871925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).