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

C45H37N3O — CID 176872063

IUPAC7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(C67CC8CC(CC(C8)C6)C7)c5)c5ocnc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C45H37N3O/c1-3-9-32(10-4-1)40-24-41(48-44(47-40)33-11-5-2-6-12-33)36-15-7-13-34(22-36)38-17-18-39(43-42(38)46-28-49-43)35-14-8-16-37(23-35)45-25-29-19-30(26-45)21-31(20-29)27-45/h1-18,22-24,28-31H,19-21,25-27H2
InChIKeyYQALOVWZBRAXEA-UHFFFAOYSA-N
MW635.81 g/mol
LogP11.42
Rot. Bonds6

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

7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole (PubChem CID 176872063) has the molecular formula C45H37N3O and a molecular weight of 635.81 g/mol. Its IUPAC name is 7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
PubChem CID176872063
Molecular FormulaC45H37N3O
Molecular Weight635.81 g/mol
Exact Mass635.29
IUPAC Name7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(C67CC8CC(CC(C8)C6)C7)c5)c5ocnc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C45H37N3O/c1-3-9-32(10-4-1)40-24-41(48-44(47-40)33-11-5-2-6-12-33)36-15-7-13-34(22-36)38-17-18-39(43-42(38)46-28-49-43)35-14-8-16-37(23-35)45-25-29-19-30(26-45)21-31(20-29)27-45/h1-18,22-24,28-31H,19-21,25-27H2
InChIKeyYQALOVWZBRAXEA-UHFFFAOYSA-N
XLogP11.42
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.81
LogP ≤ 511.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
7-[7-(1-adamantyl)dibenzofuran-3-yl]-4-(2,6-diphenyl-4-pyridinyl)-1,3-benzoxazole
CID 176871913
7-[4-(2-bicyclo[2.2.1]heptanyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871925
7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole
CID 176872021
4-(3-cuban-1-ylphenyl)-7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole
CID 176872024
7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole
CID 176872066
4-(1-adamantyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 176872031
4-[3-[4-[2,6-bis[4-(1-adamantyl)phenyl]-4-pyridinyl]phenyl]phenyl]-1,3-benzoxazole
CID 176871966

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole (CID 176872063) is 7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole is c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc(C67CC8CC(CC(C8)C6)C7)c5)c5ocnc45)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole?
The InChIKey is YQALOVWZBRAXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37N3O/c1-3-9-32(10-4-1)40-24-41(48-44(47-40)33-11-5-2-6-12-33)36-15-7-13-34(22-36)38-17-18-39(43-42(38)46-28-49-43)35-14-8-16-37(23-35)45-25-29-19-30(26-45)21-31(20-29)27-45/h1-18,22-24,28-31H,19-21,25-27H2.
What are the key properties of 7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole?
7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole has a molecular weight of 635.81 g/mol, XLogP of 11.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 176872063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).