4-methyl-5-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine

C48H43BN2O2 — CID 140838856

About 4-methyl-5-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine

4-methyl-5-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine (PubChem CID 140838856) has the molecular formula C48H43BN2O2 and a molecular weight of 690.70 g/mol. Its IUPAC name is 4-methyl-5-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine.

Molecular Properties

• Compound Name: 4-methyl-5-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine
• PubChem CID: 140838856
• Molecular Formula: C48H43BN2O2
• Molecular Weight: 690.70 g/mol
• Exact Mass: 690.34
• IUPAC Name: 4-methyl-5-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine
• SMILES: Cc1cc(-c2ccccc2)ncc1-c1ccccc1-c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2ccccc2-c2cnc(-c3ccccc3)cc2C)c1
• InChI: InChI=1S/C48H43BN2O2/c1-32-25-45(34-17-9-7-10-18-34)50-30-43(32)41-23-15-13-21-39(41)36-27-37(29-38(28-36)49-52-47(3,4)48(5,6)53-49)40-22-14-16-24-42(40)44-31-51-46(26-33(44)2)35-19-11-8-12-20-35/h7-31H,1-6H3
• InChIKey: CLDZYBFLFJEDPZ-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.70
LogP ≤ 5	11.39
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 4-methyl-5-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine?

The IUPAC name of 4-methyl-5-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine (CID 140838856) is 4-methyl-5-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine.

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

The canonical SMILES for 4-methyl-5-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine is Cc1cc(-c2ccccc2)ncc1-c1ccccc1-c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2ccccc2-c2cnc(-c3ccccc3)cc2C)c1.

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

The InChIKey is CLDZYBFLFJEDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43BN2O2/c1-32-25-45(34-17-9-7-10-18-34)50-30-43(32)41-23-15-13-21-39(41)36-27-37(29-38(28-36)49-52-47(3,4)48(5,6)53-49)40-22-14-16-24-42(40)44-31-51-46(26-33(44)2)35-19-11-8-12-20-35/h7-31H,1-6H3.

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

4-methyl-5-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine has a molecular weight of 690.70 g/mol, XLogP of 11.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[2-[3-[2-(4-methyl-6-phenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine is sourced from PubChem (CID 140838856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).