2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine

C38H37BF2N2O2 — CID 165148701

About 2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine

2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine (PubChem CID 165148701) has the molecular formula C38H37BF2N2O2 and a molecular weight of 602.53 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine
• PubChem CID: 165148701
• Molecular Formula: C38H37BF2N2O2
• Molecular Weight: 602.53 g/mol
• Exact Mass: 602.29
• IUPAC Name: 2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine
• SMILES: CC1(C)OB(c2cc(CCc3ccc(-c4ccc(F)cc4)nc3)cc(CCc3ccc(-c4ccc(F)cc4)nc3)c2)OC1(C)C
• InChI: InChI=1S/C38H37BF2N2O2/c1-37(2)38(3,4)45-39(44-37)32-22-28(7-5-26-9-19-35(42-24-26)30-11-15-33(40)16-12-30)21-29(23-32)8-6-27-10-20-36(43-25-27)31-13-17-34(41)18-14-31/h9-25H,5-8H2,1-4H3
• InChIKey: AQDMTUOSGQNRHK-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.53
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine?

The IUPAC name of 2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine (CID 165148701) is 2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine.

What is the SMILES notation for 2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine?

The canonical SMILES for 2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine is CC1(C)OB(c2cc(CCc3ccc(-c4ccc(F)cc4)nc3)cc(CCc3ccc(-c4ccc(F)cc4)nc3)c2)OC1(C)C.

What is the InChIKey of 2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine?

The InChIKey is AQDMTUOSGQNRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37BF2N2O2/c1-37(2)38(3,4)45-39(44-37)32-22-28(7-5-26-9-19-35(42-24-26)30-11-15-33(40)16-12-30)21-29(23-32)8-6-27-10-20-36(43-25-27)31-13-17-34(41)18-14-31/h9-25H,5-8H2,1-4H3.

What are the key properties of 2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine?

2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine has a molecular weight of 602.53 g/mol, XLogP of 7.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-[2-[3-[2-[6-(4-fluorophenyl)-3-pyridinyl]ethyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]pyridine is sourced from PubChem (CID 165148701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).