2-[3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile

C32H32N2O2S2 — CID 3354094

About 2-[3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile

2-[3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile (PubChem CID 3354094) has the molecular formula C32H32N2O2S2 and a molecular weight of 540.75 g/mol. Its IUPAC name is 2-[3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
• PubChem CID: 3354094
• Molecular Formula: C32H32N2O2S2
• Molecular Weight: 540.75 g/mol
• Exact Mass: 540.19
• IUPAC Name: 2-[3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile
• SMILES: COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)CSc3ccc(C(C)(C)C)cc3)n2)cc1
• InChI: InChI=1S/C32H32N2O2S2/c1-32(2,3)24-12-16-27(17-13-24)37-20-25(35)21-38-31-29(19-33)28(22-8-6-5-7-9-22)18-30(34-31)23-10-14-26(36-4)15-11-23/h5-18,25,35H,20-21H2,1-4H3
• InChIKey: CFPLRDYNTVIWHV-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 66.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.75
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?

The IUPAC name of 2-[3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile (CID 3354094) is 2-[3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile.

What is the SMILES notation for 2-[3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?

The canonical SMILES for 2-[3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile is COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(O)CSc3ccc(C(C)(C)C)cc3)n2)cc1.

What is the InChIKey of 2-[3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?

The InChIKey is CFPLRDYNTVIWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O2S2/c1-32(2,3)24-12-16-27(17-13-24)37-20-25(35)21-38-31-29(19-33)28(22-8-6-5-7-9-22)18-30(34-31)23-10-14-26(36-4)15-11-23/h5-18,25,35H,20-21H2,1-4H3.

What are the key properties of 2-[3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile?

2-[3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile has a molecular weight of 540.75 g/mol, XLogP of 7.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(4-tert-butylphenyl)sulfanyl-2-hydroxypropyl]sulfanyl-6-(4-methoxyphenyl)-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 3354094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).