7-[7-(1-adamantyl)dibenzofuran-3-yl]-4-(2,6-diphenyl-4-pyridinyl)-1,3-benzoxazole

C46H36N2O2 — CID 176871913

IUPAC7-[7-(1-adamantyl)dibenzofuran-3-yl]-4-(2,6-diphenyl-4-pyridinyl)-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)oc4cc(C67CC8CC(CC(C8)C6)C7)ccc45)c4ocnc34)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H36N2O2/c1-3-7-31(8-4-1)40-20-34(21-41(48-40)32-9-5-2-6-10-32)36-15-16-37(45-44(36)47-27-49-45)33-11-13-38-39-14-12-35(23-43(39)50-42(38)22-33)46-24-28-17-29(25-46)19-30(18-28)26-46/h1-16,20-23,27-30H,17-19,24-26H2
InChIKeyZQISZHMREIPWAA-UHFFFAOYSA-N
MW648.81 g/mol
LogP12.26
Rot. Bonds5

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

7-[7-(1-adamantyl)dibenzofuran-3-yl]-4-(2,6-diphenyl-4-pyridinyl)-1,3-benzoxazole (PubChem CID 176871913) has the molecular formula C46H36N2O2 and a molecular weight of 648.81 g/mol. Its IUPAC name is 7-[7-(1-adamantyl)dibenzofuran-3-yl]-4-(2,6-diphenyl-4-pyridinyl)-1,3-benzoxazole.

Molecular Properties

Compound Name7-[7-(1-adamantyl)dibenzofuran-3-yl]-4-(2,6-diphenyl-4-pyridinyl)-1,3-benzoxazole
PubChem CID176871913
Molecular FormulaC46H36N2O2
Molecular Weight648.81 g/mol
Exact Mass648.28
IUPAC Name7-[7-(1-adamantyl)dibenzofuran-3-yl]-4-(2,6-diphenyl-4-pyridinyl)-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)oc4cc(C67CC8CC(CC(C8)C6)C7)ccc45)c4ocnc34)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C46H36N2O2/c1-3-7-31(8-4-1)40-20-34(21-41(48-40)32-9-5-2-6-10-32)36-15-16-37(45-44(36)47-27-49-45)33-11-13-38-39-14-12-35(23-43(39)50-42(38)22-33)46-24-28-17-29(25-46)19-30(18-28)26-46/h1-16,20-23,27-30H,17-19,24-26H2
InChIKeyZQISZHMREIPWAA-UHFFFAOYSA-N
XLogP12.26
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 512.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole
CID 176872021
4-[3-[4-[2,6-bis[4-(1-adamantyl)phenyl]-4-pyridinyl]phenyl]phenyl]-1,3-benzoxazole
CID 176871966
7-[4-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]-1,3-benzoxazole
CID 176871975
4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871999
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
4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 176871981
2-[6-[6-[4-(1-adamantyl)phenyl]dibenzofuran-3-yl]dibenzofuran-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 169055032
4-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole
CID 176871923
4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-dibenzofuran-1-yl-2-dibenzofuran-3-ylpyrimidine
CID 169054834
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

Frequently Asked Questions

What is the IUPAC name of 7-[7-(1-adamantyl)dibenzofuran-3-yl]-4-(2,6-diphenyl-4-pyridinyl)-1,3-benzoxazole?
The IUPAC name of 7-[7-(1-adamantyl)dibenzofuran-3-yl]-4-(2,6-diphenyl-4-pyridinyl)-1,3-benzoxazole (CID 176871913) is 7-[7-(1-adamantyl)dibenzofuran-3-yl]-4-(2,6-diphenyl-4-pyridinyl)-1,3-benzoxazole.
What is the SMILES notation for 7-[7-(1-adamantyl)dibenzofuran-3-yl]-4-(2,6-diphenyl-4-pyridinyl)-1,3-benzoxazole?
The canonical SMILES for 7-[7-(1-adamantyl)dibenzofuran-3-yl]-4-(2,6-diphenyl-4-pyridinyl)-1,3-benzoxazole is c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)oc4cc(C67CC8CC(CC(C8)C6)C7)ccc45)c4ocnc34)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of 7-[7-(1-adamantyl)dibenzofuran-3-yl]-4-(2,6-diphenyl-4-pyridinyl)-1,3-benzoxazole?
The InChIKey is ZQISZHMREIPWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N2O2/c1-3-7-31(8-4-1)40-20-34(21-41(48-40)32-9-5-2-6-10-32)36-15-16-37(45-44(36)47-27-49-45)33-11-13-38-39-14-12-35(23-43(39)50-42(38)22-33)46-24-28-17-29(25-46)19-30(18-28)26-46/h1-16,20-23,27-30H,17-19,24-26H2.
What are the key properties of 7-[7-(1-adamantyl)dibenzofuran-3-yl]-4-(2,6-diphenyl-4-pyridinyl)-1,3-benzoxazole?
7-[7-(1-adamantyl)dibenzofuran-3-yl]-4-(2,6-diphenyl-4-pyridinyl)-1,3-benzoxazole has a molecular weight of 648.81 g/mol, XLogP of 12.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-(1-adamantyl)dibenzofuran-3-yl]-4-(2,6-diphenyl-4-pyridinyl)-1,3-benzoxazole is sourced from PubChem (CID 176871913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).