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

C46H36N2O2 — CID 176872021

IUPAC7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)oc4ccccc45)c4ncoc34)cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)n2)cc1
InChIInChI=1S/C46H36N2O2/c1-2-6-31(7-3-1)40-21-34(22-41(48-40)32-10-13-35(14-11-32)46-24-28-18-29(25-46)20-30(19-28)26-46)37-17-16-36(44-45(37)49-27-47-44)33-12-15-39-38-8-4-5-9-42(38)50-43(39)23-33/h1-17,21-23,27-30H,18-20,24-26H2
InChIKeyCEVLGBLQEBJPJN-UHFFFAOYSA-N
MW648.81 g/mol
LogP12.26
Rot. Bonds5

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

7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole (PubChem CID 176872021) has the molecular formula C46H36N2O2 and a molecular weight of 648.81 g/mol. Its IUPAC name is 7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole.

Molecular Properties

Compound Name7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole
PubChem CID176872021
Molecular FormulaC46H36N2O2
Molecular Weight648.81 g/mol
Exact Mass648.28
IUPAC Name7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)oc4ccccc45)c4ncoc34)cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)n2)cc1
InChIInChI=1S/C46H36N2O2/c1-2-6-31(7-3-1)40-21-34(22-41(48-40)32-10-13-35(14-11-32)46-24-28-18-29(25-46)20-30(19-28)26-46)37-17-16-36(44-45(37)49-27-47-44)33-12-15-39-38-8-4-5-9-42(38)50-43(39)23-33/h1-17,21-23,27-30H,18-20,24-26H2
InChIKeyCEVLGBLQEBJPJN-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-[7-(1-adamantyl)dibenzofuran-3-yl]-4-(2,6-diphenyl-4-pyridinyl)-1,3-benzoxazole
CID 176871913
4-[3-[4-[2,6-bis[4-(1-adamantyl)phenyl]-4-pyridinyl]phenyl]phenyl]-1,3-benzoxazole
CID 176871966
4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-dibenzofuran-1-yl-2-dibenzofuran-3-ylpyrimidine
CID 169054834
7-[4-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]-1,3-benzoxazole
CID 176871975
7-[2,6-bis[4-(1-adamantyl)phenyl]pyrimidin-4-yl]-4-(9,9-dimethylfluoren-2-yl)-1,3-benzoxazole
CID 176871852
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-(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
4-(1-adamantyl)-7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871993
4-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole
CID 176871923
2-[4-(1-adamantyl)phenyl]-4-(4-phenylphenyl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazine
CID 164798019
2-dibenzofuran-4-yl-4-[6-[4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]-3-pyridinyl]-6-(4-phenyldibenzofuran-1-yl)pyrimidine
CID 170215424

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole?
The IUPAC name of 7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole (CID 176872021) is 7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole.
What is the SMILES notation for 7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole?
The canonical SMILES for 7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole is c1ccc(-c2cc(-c3ccc(-c4ccc5c(c4)oc4ccccc45)c4ncoc34)cc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)n2)cc1.
What is the InChIKey of 7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole?
The InChIKey is CEVLGBLQEBJPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36N2O2/c1-2-6-31(7-3-1)40-21-34(22-41(48-40)32-10-13-35(14-11-32)46-24-28-18-29(25-46)20-30(19-28)26-46)37-17-16-36(44-45(37)49-27-47-44)33-12-15-39-38-8-4-5-9-42(38)50-43(39)23-33/h1-17,21-23,27-30H,18-20,24-26H2.
What are the key properties of 7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole?
7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-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-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole is sourced from PubChem (CID 176872021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).