4-tert-butyl-2-[6-tert-butyl-4-[3-(6-tert-butylquinolin-8-yl)-5-phenylphenyl]-1,3-benzothiazol-2-yl]phenol

C46H46N2OS — CID 177110945

About 4-tert-butyl-2-[6-tert-butyl-4-[3-(6-tert-butylquinolin-8-yl)-5-phenylphenyl]-1,3-benzothiazol-2-yl]phenol

4-tert-butyl-2-[6-tert-butyl-4-[3-(6-tert-butylquinolin-8-yl)-5-phenylphenyl]-1,3-benzothiazol-2-yl]phenol (PubChem CID 177110945) has the molecular formula C46H46N2OS and a molecular weight of 674.95 g/mol. Its IUPAC name is 4-tert-butyl-2-[6-tert-butyl-4-[3-(6-tert-butylquinolin-8-yl)-5-phenylphenyl]-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[6-tert-butyl-4-[3-(6-tert-butylquinolin-8-yl)-5-phenylphenyl]-1,3-benzothiazol-2-yl]phenol
• PubChem CID: 177110945
• Molecular Formula: C46H46N2OS
• Molecular Weight: 674.95 g/mol
• Exact Mass: 674.33
• IUPAC Name: 4-tert-butyl-2-[6-tert-butyl-4-[3-(6-tert-butylquinolin-8-yl)-5-phenylphenyl]-1,3-benzothiazol-2-yl]phenol
• SMILES: CC(C)(C)c1ccc(O)c(-c2nc3c(-c4cc(-c5ccccc5)cc(-c5cc(C(C)(C)C)cc6cccnc56)c4)cc(C(C)(C)C)cc3s2)c1
• InChI: InChI=1S/C46H46N2OS/c1-44(2,3)33-17-18-39(49)38(24-33)43-48-42-37(26-35(46(7,8)9)27-40(42)50-43)32-21-30(28-14-11-10-12-15-28)20-31(22-32)36-25-34(45(4,5)6)23-29-16-13-19-47-41(29)36/h10-27,49H,1-9H3
• InChIKey: UYZTZJILXQBKDW-UHFFFAOYSA-N
• XLogP: 13.11
• TPSA: 46.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.95
LogP ≤ 5	13.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[6-tert-butyl-4-[3-(6-tert-butylquinolin-8-yl)-5-phenylphenyl]-1,3-benzothiazol-2-yl]phenol?

The IUPAC name of 4-tert-butyl-2-[6-tert-butyl-4-[3-(6-tert-butylquinolin-8-yl)-5-phenylphenyl]-1,3-benzothiazol-2-yl]phenol (CID 177110945) is 4-tert-butyl-2-[6-tert-butyl-4-[3-(6-tert-butylquinolin-8-yl)-5-phenylphenyl]-1,3-benzothiazol-2-yl]phenol.

What is the SMILES notation for 4-tert-butyl-2-[6-tert-butyl-4-[3-(6-tert-butylquinolin-8-yl)-5-phenylphenyl]-1,3-benzothiazol-2-yl]phenol?

The canonical SMILES for 4-tert-butyl-2-[6-tert-butyl-4-[3-(6-tert-butylquinolin-8-yl)-5-phenylphenyl]-1,3-benzothiazol-2-yl]phenol is CC(C)(C)c1ccc(O)c(-c2nc3c(-c4cc(-c5ccccc5)cc(-c5cc(C(C)(C)C)cc6cccnc56)c4)cc(C(C)(C)C)cc3s2)c1.

What is the InChIKey of 4-tert-butyl-2-[6-tert-butyl-4-[3-(6-tert-butylquinolin-8-yl)-5-phenylphenyl]-1,3-benzothiazol-2-yl]phenol?

The InChIKey is UYZTZJILXQBKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N2OS/c1-44(2,3)33-17-18-39(49)38(24-33)43-48-42-37(26-35(46(7,8)9)27-40(42)50-43)32-21-30(28-14-11-10-12-15-28)20-31(22-32)36-25-34(45(4,5)6)23-29-16-13-19-47-41(29)36/h10-27,49H,1-9H3.

What are the key properties of 4-tert-butyl-2-[6-tert-butyl-4-[3-(6-tert-butylquinolin-8-yl)-5-phenylphenyl]-1,3-benzothiazol-2-yl]phenol?

4-tert-butyl-2-[6-tert-butyl-4-[3-(6-tert-butylquinolin-8-yl)-5-phenylphenyl]-1,3-benzothiazol-2-yl]phenol has a molecular weight of 674.95 g/mol, XLogP of 13.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[6-tert-butyl-4-[3-(6-tert-butylquinolin-8-yl)-5-phenylphenyl]-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 177110945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).