7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole

C44H36N4O — CID 176872066

IUPAC7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5ccc(C67CC8CC(CC(C8)C6)C7)c6ocnc56)cc4)cc3)n2)cc1
InChIInChI=1S/C44H36N4O/c1-3-7-34(8-4-1)41-46-42(35-9-5-2-6-10-35)48-43(47-41)36-17-13-32(14-18-36)31-11-15-33(16-12-31)37-19-20-38(40-39(37)45-27-49-40)44-24-28-21-29(25-44)23-30(22-28)26-44/h1-20,27-30H,21-26H2
InChIKeyBSEMHYGIHCTUPW-UHFFFAOYSA-N
MW636.80 g/mol
LogP10.82
Rot. Bonds6

About 7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole

7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole (PubChem CID 176872066) has the molecular formula C44H36N4O and a molecular weight of 636.80 g/mol. Its IUPAC name is 7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole
PubChem CID176872066
Molecular FormulaC44H36N4O
Molecular Weight636.80 g/mol
Exact Mass636.29
IUPAC Name7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5ccc(C67CC8CC(CC(C8)C6)C7)c6ocnc56)cc4)cc3)n2)cc1
InChIInChI=1S/C44H36N4O/c1-3-7-34(8-4-1)41-46-42(35-9-5-2-6-10-35)48-43(47-41)36-17-13-32(14-18-36)31-11-15-33(16-12-31)37-19-20-38(40-39(37)45-27-49-40)44-24-28-21-29(25-44)23-30(22-28)26-44/h1-20,27-30H,21-26H2
InChIKeyBSEMHYGIHCTUPW-UHFFFAOYSA-N
XLogP10.82
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.80
LogP ≤ 510.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1-adamantyl)-7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176871999
4-(1-adamantyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 176872031
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
7-[3-(1-adamantyl)phenyl]-4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1,3-benzoxazole
CID 176872063
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
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-[4-[4-[2-(1-adamantyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]-1,3-benzoxazole
CID 176871923
7-[7-(1-adamantyl)dibenzofuran-3-yl]-4-(2,6-diphenyl-4-pyridinyl)-1,3-benzoxazole
CID 176871913
2-[4-[4-(1-adamantyl)naphthalen-1-yl]phenyl]-4,6-bis(4-isocyanophenyl)-1,3,5-triazine
CID 168808115
7-[2-[4-(1-adamantyl)phenyl]-6-phenyl-4-pyridinyl]-4-dibenzofuran-3-yl-1,3-benzoxazole
CID 176872021

Frequently Asked Questions

What is the IUPAC name of 7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole (CID 176872066) is 7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5ccc(C67CC8CC(CC(C8)C6)C7)c6ocnc56)cc4)cc3)n2)cc1.
What is the InChIKey of 7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole?
The InChIKey is BSEMHYGIHCTUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N4O/c1-3-7-34(8-4-1)41-46-42(35-9-5-2-6-10-35)48-43(47-41)36-17-13-32(14-18-36)31-11-15-33(16-12-31)37-19-20-38(40-39(37)45-27-49-40)44-24-28-21-29(25-44)23-30(22-28)26-44/h1-20,27-30H,21-26H2.
What are the key properties of 7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole?
7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 636.80 g/mol, XLogP of 10.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-adamantyl)-4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 176872066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).