2-[3-[4-(4-tert-butyl-2,6-dimethylphenyl)-2-pyridinyl]phenyl]-4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)pyridine

C49H54N2O — CID 159470077

About 2-[3-[4-(4-tert-butyl-2,6-dimethylphenyl)-2-pyridinyl]phenyl]-4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)pyridine

2-[3-[4-(4-tert-butyl-2,6-dimethylphenyl)-2-pyridinyl]phenyl]-4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)pyridine (PubChem CID 159470077) has the molecular formula C49H54N2O and a molecular weight of 686.98 g/mol. Its IUPAC name is 2-[3-[4-(4-tert-butyl-2,6-dimethylphenyl)-2-pyridinyl]phenyl]-4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)pyridine.

Molecular Properties

• Compound Name: 2-[3-[4-(4-tert-butyl-2,6-dimethylphenyl)-2-pyridinyl]phenyl]-4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)pyridine
• PubChem CID: 159470077
• Molecular Formula: C49H54N2O
• Molecular Weight: 686.98 g/mol
• Exact Mass: 686.42
• IUPAC Name: 2-[3-[4-(4-tert-butyl-2,6-dimethylphenyl)-2-pyridinyl]phenyl]-4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)pyridine
• SMILES: COc1ccccc1-c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(-c2cccc(-c3cc(-c4c(C)cc(C(C)(C)C)cc4C)ccn3)c2)n1
• InChI: InChI=1S/C49H54N2O/c1-31-22-38(47(3,4)5)23-32(2)46(31)35-20-21-50-42(27-35)33-16-15-17-34(24-33)43-28-37(29-44(51-43)41-18-13-14-19-45(41)52-12)36-25-39(48(6,7)8)30-40(26-36)49(9,10)11/h13-30H,1-12H3
• InChIKey: JPCUJOXRBHIXMC-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.98
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-tert-butyl-2,6-dimethylphenyl)-2-pyridinyl]phenyl]-4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)pyridine?

The IUPAC name of 2-[3-[4-(4-tert-butyl-2,6-dimethylphenyl)-2-pyridinyl]phenyl]-4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)pyridine (CID 159470077) is 2-[3-[4-(4-tert-butyl-2,6-dimethylphenyl)-2-pyridinyl]phenyl]-4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)pyridine.

What is the SMILES notation for 2-[3-[4-(4-tert-butyl-2,6-dimethylphenyl)-2-pyridinyl]phenyl]-4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)pyridine?

The canonical SMILES for 2-[3-[4-(4-tert-butyl-2,6-dimethylphenyl)-2-pyridinyl]phenyl]-4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)pyridine is COc1ccccc1-c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(-c2cccc(-c3cc(-c4c(C)cc(C(C)(C)C)cc4C)ccn3)c2)n1.

What is the InChIKey of 2-[3-[4-(4-tert-butyl-2,6-dimethylphenyl)-2-pyridinyl]phenyl]-4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)pyridine?

The InChIKey is JPCUJOXRBHIXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54N2O/c1-31-22-38(47(3,4)5)23-32(2)46(31)35-20-21-50-42(27-35)33-16-15-17-34(24-33)43-28-37(29-44(51-43)41-18-13-14-19-45(41)52-12)36-25-39(48(6,7)8)30-40(26-36)49(9,10)11/h13-30H,1-12H3.

What are the key properties of 2-[3-[4-(4-tert-butyl-2,6-dimethylphenyl)-2-pyridinyl]phenyl]-4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)pyridine?

2-[3-[4-(4-tert-butyl-2,6-dimethylphenyl)-2-pyridinyl]phenyl]-4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)pyridine has a molecular weight of 686.98 g/mol, XLogP of 13.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(4-tert-butyl-2,6-dimethylphenyl)-2-pyridinyl]phenyl]-4-(3,5-ditert-butylphenyl)-6-(2-methoxyphenyl)pyridine is sourced from PubChem (CID 159470077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).