3-[3-[3-[3-(2,3-dihydropyridin-5-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine

C34H33BN2O2 — CID 91461733

About 3-[3-[3-[3-(2,3-dihydropyridin-5-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine

3-[3-[3-[3-(2,3-dihydropyridin-5-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine (PubChem CID 91461733) has the molecular formula C34H33BN2O2 and a molecular weight of 512.46 g/mol. Its IUPAC name is 3-[3-[3-[3-(2,3-dihydropyridin-5-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine.

Molecular Properties

• Compound Name: 3-[3-[3-[3-(2,3-dihydropyridin-5-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
• PubChem CID: 91461733
• Molecular Formula: C34H33BN2O2
• Molecular Weight: 512.46 g/mol
• Exact Mass: 512.26
• IUPAC Name: 3-[3-[3-[3-(2,3-dihydropyridin-5-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
• SMILES: CC1(C)OB(c2cc(-c3cccc(C4=CCCN=C4)c3)cc(-c3cccc(-c4cccnc4)c3)c2)OC1(C)C
• InChI: InChI=1S/C34H33BN2O2/c1-33(2)34(3,4)39-35(38-33)32-20-30(26-11-5-9-24(17-26)28-13-7-15-36-22-28)19-31(21-32)27-12-6-10-25(18-27)29-14-8-16-37-23-29/h5-7,9-15,17-23H,8,16H2,1-4H3
• InChIKey: WTXUFIXFVOZTSV-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 43.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.46
LogP ≤ 5	7.24
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 3-[3-[3-[3-(2,3-dihydropyridin-5-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?

The IUPAC name of 3-[3-[3-[3-(2,3-dihydropyridin-5-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine (CID 91461733) is 3-[3-[3-[3-(2,3-dihydropyridin-5-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine.

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

The canonical SMILES for 3-[3-[3-[3-(2,3-dihydropyridin-5-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine is CC1(C)OB(c2cc(-c3cccc(C4=CCCN=C4)c3)cc(-c3cccc(-c4cccnc4)c3)c2)OC1(C)C.

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

The InChIKey is WTXUFIXFVOZTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33BN2O2/c1-33(2)34(3,4)39-35(38-33)32-20-30(26-11-5-9-24(17-26)28-13-7-15-36-22-28)19-31(21-32)27-12-6-10-25(18-27)29-14-8-16-37-23-29/h5-7,9-15,17-23H,8,16H2,1-4H3.

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

3-[3-[3-[3-(2,3-dihydropyridin-5-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine has a molecular weight of 512.46 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[3-(2,3-dihydropyridin-5-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine is sourced from PubChem (CID 91461733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).