4-[3-[4-[2,6-bis[4-(1-adamantyl)phenyl]-4-pyridinyl]phenyl]phenyl]-1,3-benzoxazole

C56H52N2O — CID 176871966

IUPAC4-[3-[4-[2,6-bis[4-(1-adamantyl)phenyl]-4-pyridinyl]phenyl]phenyl]-1,3-benzoxazole
SMILESc1cc(-c2ccc(-c3cc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c3)cc2)cc(-c2cccc3ocnc23)c1
InChIInChI=1S/C56H52N2O/c1-3-45(25-46(4-1)50-5-2-6-53-54(50)57-34-59-53)41-7-9-42(10-8-41)47-26-51(43-11-15-48(16-12-43)55-28-35-19-36(29-55)21-37(20-35)30-55)58-52(27-47)44-13-17-49(18-14-44)56-31-38-22-39(32-56)24-40(23-38)33-56/h1-18,25-27,34-40H,19-24,28-33H2
InChIKeyFDJGIWQPFGUKHZ-UHFFFAOYSA-N
MW769.05 g/mol
LogP14.49
Rot. Bonds7

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

4-[3-[4-[2,6-bis[4-(1-adamantyl)phenyl]-4-pyridinyl]phenyl]phenyl]-1,3-benzoxazole (PubChem CID 176871966) has the molecular formula C56H52N2O and a molecular weight of 769.05 g/mol. Its IUPAC name is 4-[3-[4-[2,6-bis[4-(1-adamantyl)phenyl]-4-pyridinyl]phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name4-[3-[4-[2,6-bis[4-(1-adamantyl)phenyl]-4-pyridinyl]phenyl]phenyl]-1,3-benzoxazole
PubChem CID176871966
Molecular FormulaC56H52N2O
Molecular Weight769.05 g/mol
Exact Mass768.41
IUPAC Name4-[3-[4-[2,6-bis[4-(1-adamantyl)phenyl]-4-pyridinyl]phenyl]phenyl]-1,3-benzoxazole
SMILESc1cc(-c2ccc(-c3cc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c3)cc2)cc(-c2cccc3ocnc23)c1
InChIInChI=1S/C56H52N2O/c1-3-45(25-46(4-1)50-5-2-6-53-54(50)57-34-59-53)41-7-9-42(10-8-41)47-26-51(43-11-15-48(16-12-43)55-28-35-19-36(29-55)21-37(20-35)30-55)58-52(27-47)44-13-17-49(18-14-44)56-31-38-22-39(32-56)24-40(23-38)33-56/h1-18,25-27,34-40H,19-24,28-33H2
InChIKeyFDJGIWQPFGUKHZ-UHFFFAOYSA-N
XLogP14.49
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.05
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole
CID 176871923
7-[4-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]-1,3-benzoxazole
CID 176871975
7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole
CID 176872021
7-[7-(1-adamantyl)dibenzofuran-3-yl]-4-(2,6-diphenyl-4-pyridinyl)-1,3-benzoxazole
CID 176871913
7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176872063
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-[3-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-2,6-diphenylpyridine
CID 164818783
4-[4-[4-(1-adamantyl)phenyl]phenyl]-6-dibenzofuran-1-yl-2-dibenzofuran-3-ylpyrimidine
CID 169054834
4-(1-adamantyl)-7-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871993
2-(1-adamantyl)-5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-benzoxazole
CID 176871958
4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine
CID 169054724

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2,6-bis[4-(1-adamantyl)phenyl]-4-pyridinyl]phenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 4-[3-[4-[2,6-bis[4-(1-adamantyl)phenyl]-4-pyridinyl]phenyl]phenyl]-1,3-benzoxazole (CID 176871966) is 4-[3-[4-[2,6-bis[4-(1-adamantyl)phenyl]-4-pyridinyl]phenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 4-[3-[4-[2,6-bis[4-(1-adamantyl)phenyl]-4-pyridinyl]phenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 4-[3-[4-[2,6-bis[4-(1-adamantyl)phenyl]-4-pyridinyl]phenyl]phenyl]-1,3-benzoxazole is c1cc(-c2ccc(-c3cc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c3)cc2)cc(-c2cccc3ocnc23)c1.
What is the InChIKey of 4-[3-[4-[2,6-bis[4-(1-adamantyl)phenyl]-4-pyridinyl]phenyl]phenyl]-1,3-benzoxazole?
The InChIKey is FDJGIWQPFGUKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52N2O/c1-3-45(25-46(4-1)50-5-2-6-53-54(50)57-34-59-53)41-7-9-42(10-8-41)47-26-51(43-11-15-48(16-12-43)55-28-35-19-36(29-55)21-37(20-35)30-55)58-52(27-47)44-13-17-49(18-14-44)56-31-38-22-39(32-56)24-40(23-38)33-56/h1-18,25-27,34-40H,19-24,28-33H2.
What are the key properties of 4-[3-[4-[2,6-bis[4-(1-adamantyl)phenyl]-4-pyridinyl]phenyl]phenyl]-1,3-benzoxazole?
4-[3-[4-[2,6-bis[4-(1-adamantyl)phenyl]-4-pyridinyl]phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 769.05 g/mol, XLogP of 14.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[2,6-bis[4-(1-adamantyl)phenyl]-4-pyridinyl]phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 176871966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).