2-(1-adamantyl)-5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-benzoxazole

C40H34N2O — CID 176871958

IUPAC2-(1-adamantyl)-5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5oc(C67CC8CC(CC(C8)C6)C7)nc5c4)cc3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C40H34N2O/c1-3-7-31(8-4-1)35-21-34(22-36(41-35)32-9-5-2-6-10-32)30-13-11-29(12-14-30)33-15-16-38-37(20-33)42-39(43-38)40-23-26-17-27(24-40)19-28(18-26)25-40/h1-16,20-22,26-28H,17-19,23-25H2
InChIKeyRNMXELZNJGRBIC-UHFFFAOYSA-N
MW558.73 g/mol
LogP10.36
Rot. Bonds5

About 2-(1-adamantyl)-5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-benzoxazole

2-(1-adamantyl)-5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-benzoxazole (PubChem CID 176871958) has the molecular formula C40H34N2O and a molecular weight of 558.73 g/mol. Its IUPAC name is 2-(1-adamantyl)-5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1-adamantyl)-5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-benzoxazole
PubChem CID176871958
Molecular FormulaC40H34N2O
Molecular Weight558.73 g/mol
Exact Mass558.27
IUPAC Name2-(1-adamantyl)-5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc5oc(C67CC8CC(CC(C8)C6)C7)nc5c4)cc3)cc(-c3ccccc3)n2)cc1
InChIInChI=1S/C40H34N2O/c1-3-7-31(8-4-1)35-21-34(22-36(41-35)32-9-5-2-6-10-32)30-13-11-29(12-14-30)33-15-16-38-37(20-33)42-39(43-38)40-23-26-17-27(24-40)19-28(18-26)25-40/h1-16,20-22,26-28H,17-19,23-25H2
InChIKeyRNMXELZNJGRBIC-UHFFFAOYSA-N
XLogP10.36
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-adamantyl)-5-ethyl-1,3-benzoxazole
CID 91679420
2-[4-(1-adamantyl)phenyl]-6-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 176871903
4-[3-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-2,6-diphenylpyridine
CID 164818783
7-[4-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]phenyl]-1,3-benzoxazole
CID 176871975
4-[4-(1-adamantyl)phenyl]-6-(4,8-diphenyldibenzofuran-2-yl)-2-(4-phenylphenyl)pyrimidine
CID 169054724
4-[3-[4-[2,6-bis[4-(1-adamantyl)phenyl]-4-pyridinyl]phenyl]phenyl]-1,3-benzoxazole
CID 176871966
bis(4-[4-[3-[4-[2,6-bis(4-phenylphenyl)-4-pyridinyl]phenyl]phenyl]phenyl]-2,6-bis(4-phenylphenyl)pyridine);2-[4-[4-[3-[4-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-4,6-diphenylpyridine;4-[4-[4-[3-[4-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-2,6-diphenylpyridine
CID 161135007
4-[3,5-bis(4-phenylphenyl)phenyl]-2,6-diphenylpyridine
CID 58943272
2,4-diphenyl-6-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]pyridine
CID 58943632
2-[4-[3-(3,5-diphenylphenyl)-5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]phenyl]-4,6-diphenylpyridine
CID 58943331
4-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole
CID 176871923
2,6-diphenyl-4-[3-(3-phenylphenyl)phenyl]pyridine
CID 58943255

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-(1-adamantyl)-5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-benzoxazole (CID 176871958) is 2-(1-adamantyl)-5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-(1-adamantyl)-5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-(1-adamantyl)-5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-benzoxazole is c1ccc(-c2cc(-c3ccc(-c4ccc5oc(C67CC8CC(CC(C8)C6)C7)nc5c4)cc3)cc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-(1-adamantyl)-5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-benzoxazole?
The InChIKey is RNMXELZNJGRBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2O/c1-3-7-31(8-4-1)35-21-34(22-36(41-35)32-9-5-2-6-10-32)30-13-11-29(12-14-30)33-15-16-38-37(20-33)42-39(43-38)40-23-26-17-27(24-40)19-28(18-26)25-40/h1-16,20-22,26-28H,17-19,23-25H2.
What are the key properties of 2-(1-adamantyl)-5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-benzoxazole?
2-(1-adamantyl)-5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-benzoxazole has a molecular weight of 558.73 g/mol, XLogP of 10.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-5-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 176871958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).