4-benzyl-2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol

C54H52N2OS — CID 164742974

About 4-benzyl-2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol

4-benzyl-2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol (PubChem CID 164742974) has the molecular formula C54H52N2OS and a molecular weight of 777.09 g/mol. Its IUPAC name is 4-benzyl-2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

• Compound Name: 4-benzyl-2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol
• PubChem CID: 164742974
• Molecular Formula: C54H52N2OS
• Molecular Weight: 777.09 g/mol
• Exact Mass: 776.38
• IUPAC Name: 4-benzyl-2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol
• SMILES: CC(C)(C)c1cc(-c2cc(-c3ccc(C(C)(C)c4ccccc4)cc3)ccn2)cc(-c2cccc3sc(-c4cc(Cc5ccccc5)cc(C(C)(C)C)c4O)nc23)c1
• InChI: InChI=1S/C54H52N2OS/c1-52(2,3)43-32-39(31-40(33-43)47-34-38(26-27-55-47)37-22-24-42(25-23-37)54(7,8)41-18-13-10-14-19-41)44-20-15-21-48-49(44)56-51(58-48)45-29-36(28-35-16-11-9-12-17-35)30-46(50(45)57)53(4,5)6/h9-27,29-34,57H,28H2,1-8H3
• InChIKey: AORWWFJDZRERSH-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 46.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.09
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol?

The IUPAC name of 4-benzyl-2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol (CID 164742974) is 4-benzyl-2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol.

What is the SMILES notation for 4-benzyl-2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol?

The canonical SMILES for 4-benzyl-2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol is CC(C)(C)c1cc(-c2cc(-c3ccc(C(C)(C)c4ccccc4)cc3)ccn2)cc(-c2cccc3sc(-c4cc(Cc5ccccc5)cc(C(C)(C)C)c4O)nc23)c1.

What is the InChIKey of 4-benzyl-2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol?

The InChIKey is AORWWFJDZRERSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52N2OS/c1-52(2,3)43-32-39(31-40(33-43)47-34-38(26-27-55-47)37-22-24-42(25-23-37)54(7,8)41-18-13-10-14-19-41)44-20-15-21-48-49(44)56-51(58-48)45-29-36(28-35-16-11-9-12-17-35)30-46(50(45)57)53(4,5)6/h9-27,29-34,57H,28H2,1-8H3.

What are the key properties of 4-benzyl-2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol?

4-benzyl-2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol has a molecular weight of 777.09 g/mol, XLogP of 14.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 164742974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).