4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine

C₃₉H₃₂N₂OS — CID 139363688

About 4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine

4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine (PubChem CID 139363688) has the molecular formula C₃₉H₃₂N₂OS and a molecular weight of 576.77 g/mol. Its IUPAC name is 4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine
• PubChem CID: 139363688
• Molecular Formula: C₃₉H₃₂N₂OS
• Molecular Weight: 576.77 g/mol
• Exact Mass: 576.22
• IUPAC Name: 4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine
• SMILES: C#C[C@@](c1cccc(Oc2cc(-c3cc(C(C)(C)C)ccn3)cs2)c1)(c1ccccn1)c1ccccc1-c1ccccc1
• InChI: InChI=1S/C39H32N2OS/c1-5-39(36-20-11-12-22-41-36,34-19-10-9-18-33(34)28-14-7-6-8-15-28)31-16-13-17-32(25-31)42-37-24-29(27-43-37)35-26-30(21-23-40-35)38(2,3)4/h1,6-27H,2-4H3/t39-/m0/s1
• InChIKey: LROAAYKLMQFWHG-KDXMTYKHSA-N
• XLogP: 9.93
• TPSA: 35.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.77
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine?

The IUPAC name of 4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine (CID 139363688) is 4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine.

What is the SMILES notation for 4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine?

The canonical SMILES for 4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine is C#C[C@@](c1cccc(Oc2cc(-c3cc(C(C)(C)C)ccn3)cs2)c1)(c1ccccn1)c1ccccc1-c1ccccc1.

What is the InChIKey of 4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine?

The InChIKey is LROAAYKLMQFWHG-KDXMTYKHSA-N. The full InChI is InChI=1S/C39H32N2OS/c1-5-39(36-20-11-12-22-41-36,34-19-10-9-18-33(34)28-14-7-6-8-15-28)31-16-13-17-32(25-31)42-37-24-29(27-43-37)35-26-30(21-23-40-35)38(2,3)4/h1,6-27H,2-4H3/t39-/m0/s1.

What are the key properties of 4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine?

4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine has a molecular weight of 576.77 g/mol, XLogP of 9.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[5-[3-[(1S)-1-(2-phenylphenyl)-1-pyridin-2-ylprop-2-ynyl]phenoxy]thiophen-3-yl]pyridine is sourced from PubChem (CID 139363688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139363688 — identifiers, structure, computed properties (public domain)

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