2-[6-(3-tert-butyl-5-pyridin-2-ylsulfanylphenyl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol

C40H44N2OS — CID 153304018

About 2-[6-(3-tert-butyl-5-pyridin-2-ylsulfanylphenyl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol

2-[6-(3-tert-butyl-5-pyridin-2-ylsulfanylphenyl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol (PubChem CID 153304018) has the molecular formula C40H44N2OS and a molecular weight of 600.87 g/mol. Its IUPAC name is 2-[6-(3-tert-butyl-5-pyridin-2-ylsulfanylphenyl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol.

Molecular Properties

• Compound Name: 2-[6-(3-tert-butyl-5-pyridin-2-ylsulfanylphenyl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol
• PubChem CID: 153304018
• Molecular Formula: C40H44N2OS
• Molecular Weight: 600.87 g/mol
• Exact Mass: 600.32
• IUPAC Name: 2-[6-(3-tert-butyl-5-pyridin-2-ylsulfanylphenyl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol
• SMILES: CC(C)(C)c1cc(Sc2ccccn2)cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3ccccc3O)n2)c1
• InChI: InChI=1S/C40H44N2OS/c1-38(2,3)29-18-26(19-30(24-29)39(4,5)6)27-22-34(42-35(23-27)33-14-10-11-15-36(33)43)28-20-31(40(7,8)9)25-32(21-28)44-37-16-12-13-17-41-37/h10-25,43H,1-9H3
• InChIKey: HCBHEQOOHOQKKT-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 46.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.87
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-tert-butyl-5-pyridin-2-ylsulfanylphenyl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol?

The IUPAC name of 2-[6-(3-tert-butyl-5-pyridin-2-ylsulfanylphenyl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol (CID 153304018) is 2-[6-(3-tert-butyl-5-pyridin-2-ylsulfanylphenyl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol.

What is the SMILES notation for 2-[6-(3-tert-butyl-5-pyridin-2-ylsulfanylphenyl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol?

The canonical SMILES for 2-[6-(3-tert-butyl-5-pyridin-2-ylsulfanylphenyl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol is CC(C)(C)c1cc(Sc2ccccn2)cc(-c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc(-c3ccccc3O)n2)c1.

What is the InChIKey of 2-[6-(3-tert-butyl-5-pyridin-2-ylsulfanylphenyl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol?

The InChIKey is HCBHEQOOHOQKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2OS/c1-38(2,3)29-18-26(19-30(24-29)39(4,5)6)27-22-34(42-35(23-27)33-14-10-11-15-36(33)43)28-20-31(40(7,8)9)25-32(21-28)44-37-16-12-13-17-41-37/h10-25,43H,1-9H3.

What are the key properties of 2-[6-(3-tert-butyl-5-pyridin-2-ylsulfanylphenyl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol?

2-[6-(3-tert-butyl-5-pyridin-2-ylsulfanylphenyl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol has a molecular weight of 600.87 g/mol, XLogP of 11.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3-tert-butyl-5-pyridin-2-ylsulfanylphenyl)-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol is sourced from PubChem (CID 153304018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).