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

C58H49BN2O2 — CID 142438965

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

4-cyclohexa-1,5-dien-1-yl-5-[2-[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine (PubChem CID 142438965) has the molecular formula C58H49BN2O2 and a molecular weight of 816.85 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-5-[2-[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine.

Molecular Properties

• Compound Name: 4-cyclohexa-1,5-dien-1-yl-5-[2-[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine
• PubChem CID: 142438965
• Molecular Formula: C58H49BN2O2
• Molecular Weight: 816.85 g/mol
• Exact Mass: 816.39
• IUPAC Name: 4-cyclohexa-1,5-dien-1-yl-5-[2-[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine
• SMILES: CC1(C)OB(c2cc(-c3ccccc3-c3cnc(-c4ccccc4)cc3C3=CCCC=C3)cc(-c3ccccc3-c3cnc(-c4ccccc4)cc3-c3ccccc3)c2)OC1(C)C
• InChI: InChI=1S/C58H49BN2O2/c1-57(2)58(3,4)63-59(62-57)46-34-44(47-29-17-19-31-49(47)53-38-60-55(42-25-13-7-14-26-42)36-51(53)40-21-9-5-10-22-40)33-45(35-46)48-30-18-20-32-50(48)54-39-61-56(43-27-15-8-16-28-43)37-52(54)41-23-11-6-12-24-41/h5,7-11,13-39H,6,12H2,1-4H3
• InChIKey: NVHKHUGNOBXBRW-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.85
LogP ≤ 5	14.18
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-cyclohexa-1,5-dien-1-yl-5-[2-[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine?

The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-5-[2-[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine (CID 142438965) is 4-cyclohexa-1,5-dien-1-yl-5-[2-[3-[2-(4,6-diphenyl-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-cyclohexa-1,5-dien-1-yl-5-[2-[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine?

The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-5-[2-[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine is CC1(C)OB(c2cc(-c3ccccc3-c3cnc(-c4ccccc4)cc3C3=CCCC=C3)cc(-c3ccccc3-c3cnc(-c4ccccc4)cc3-c3ccccc3)c2)OC1(C)C.

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

The InChIKey is NVHKHUGNOBXBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H49BN2O2/c1-57(2)58(3,4)63-59(62-57)46-34-44(47-29-17-19-31-49(47)53-38-60-55(42-25-13-7-14-26-42)36-51(53)40-21-9-5-10-22-40)33-45(35-46)48-30-18-20-32-50(48)54-39-61-56(43-27-15-8-16-28-43)37-52(54)41-23-11-6-12-24-41/h5,7-11,13-39H,6,12H2,1-4H3.

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

4-cyclohexa-1,5-dien-1-yl-5-[2-[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine has a molecular weight of 816.85 g/mol, XLogP of 14.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexa-1,5-dien-1-yl-5-[2-[3-[2-(4,6-diphenyl-3-pyridinyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-phenylpyridine is sourced from PubChem (CID 142438965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).