4-tert-butyl-2-[6-(N-phenylanilino)-4-[3-(4-phenylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol

C50H39N3O2 — CID 177109950

About 4-tert-butyl-2-[6-(N-phenylanilino)-4-[3-(4-phenylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol

4-tert-butyl-2-[6-(N-phenylanilino)-4-[3-(4-phenylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol (PubChem CID 177109950) has the molecular formula C50H39N3O2 and a molecular weight of 713.88 g/mol. Its IUPAC name is 4-tert-butyl-2-[6-(N-phenylanilino)-4-[3-(4-phenylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[6-(N-phenylanilino)-4-[3-(4-phenylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
• PubChem CID: 177109950
• Molecular Formula: C50H39N3O2
• Molecular Weight: 713.88 g/mol
• Exact Mass: 713.30
• IUPAC Name: 4-tert-butyl-2-[6-(N-phenylanilino)-4-[3-(4-phenylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol
• SMILES: CC(C)(C)c1ccc(O)c(-c2nc3c(-c4cccc(-c5cccc6c(-c7ccccc7)ccnc56)c4)cc(N(c4ccccc4)c4ccccc4)cc3o2)c1
• InChI: InChI=1S/C50H39N3O2/c1-50(2,3)36-25-26-45(54)44(30-36)49-52-48-43(31-39(32-46(48)55-49)53(37-19-9-5-10-20-37)38-21-11-6-12-22-38)35-18-13-17-34(29-35)41-23-14-24-42-40(27-28-51-47(41)42)33-15-7-4-8-16-33/h4-32,54H,1-3H3
• InChIKey: NLOIWGCZMXACAE-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 62.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.88
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[6-(N-phenylanilino)-4-[3-(4-phenylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol?

The IUPAC name of 4-tert-butyl-2-[6-(N-phenylanilino)-4-[3-(4-phenylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol (CID 177109950) is 4-tert-butyl-2-[6-(N-phenylanilino)-4-[3-(4-phenylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol.

What is the SMILES notation for 4-tert-butyl-2-[6-(N-phenylanilino)-4-[3-(4-phenylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol?

The canonical SMILES for 4-tert-butyl-2-[6-(N-phenylanilino)-4-[3-(4-phenylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol is CC(C)(C)c1ccc(O)c(-c2nc3c(-c4cccc(-c5cccc6c(-c7ccccc7)ccnc56)c4)cc(N(c4ccccc4)c4ccccc4)cc3o2)c1.

What is the InChIKey of 4-tert-butyl-2-[6-(N-phenylanilino)-4-[3-(4-phenylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol?

The InChIKey is NLOIWGCZMXACAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39N3O2/c1-50(2,3)36-25-26-45(54)44(30-36)49-52-48-43(31-39(32-46(48)55-49)53(37-19-9-5-10-20-37)38-21-11-6-12-22-38)35-18-13-17-34(29-35)41-23-14-24-42-40(27-28-51-47(41)42)33-15-7-4-8-16-33/h4-32,54H,1-3H3.

What are the key properties of 4-tert-butyl-2-[6-(N-phenylanilino)-4-[3-(4-phenylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol?

4-tert-butyl-2-[6-(N-phenylanilino)-4-[3-(4-phenylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol has a molecular weight of 713.88 g/mol, XLogP of 13.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[6-(N-phenylanilino)-4-[3-(4-phenylquinolin-8-yl)phenyl]-1,3-benzoxazol-2-yl]phenol is sourced from PubChem (CID 177109950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).