4-cyclohexa-1,5-dien-1-yl-2-phenyl-5-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine

C52H45BN2O2 — CID 142521127

About 4-cyclohexa-1,5-dien-1-yl-2-phenyl-5-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine

4-cyclohexa-1,5-dien-1-yl-2-phenyl-5-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine (PubChem CID 142521127) has the molecular formula C52H45BN2O2 and a molecular weight of 740.76 g/mol. Its IUPAC name is 4-cyclohexa-1,5-dien-1-yl-2-phenyl-5-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine.

Molecular Properties

• Compound Name: 4-cyclohexa-1,5-dien-1-yl-2-phenyl-5-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
• PubChem CID: 142521127
• Molecular Formula: C52H45BN2O2
• Molecular Weight: 740.76 g/mol
• Exact Mass: 740.36
• IUPAC Name: 4-cyclohexa-1,5-dien-1-yl-2-phenyl-5-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
• SMILES: CC1(C)OB(c2cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3)cc(-c3ccccc3-c3cnc(-c4ccccc4)cc3C3=CCCC=C3)c2)OC1(C)C
• InChI: InChI=1S/C52H45BN2O2/c1-51(2)52(3,4)57-53(56-51)42-32-40(44-22-12-11-21-43(44)37-26-28-39(29-27-37)49-25-15-16-30-54-49)31-41(33-42)45-23-13-14-24-46(45)48-35-55-50(38-19-9-6-10-20-38)34-47(48)36-17-7-5-8-18-36/h6-7,9-35H,5,8H2,1-4H3
• InChIKey: TUAOFSNMCQZDGA-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.76
LogP ≤ 5	12.51
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-2-phenyl-5-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine?

The IUPAC name of 4-cyclohexa-1,5-dien-1-yl-2-phenyl-5-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine (CID 142521127) is 4-cyclohexa-1,5-dien-1-yl-2-phenyl-5-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine.

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

The canonical SMILES for 4-cyclohexa-1,5-dien-1-yl-2-phenyl-5-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine is CC1(C)OB(c2cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3)cc(-c3ccccc3-c3cnc(-c4ccccc4)cc3C3=CCCC=C3)c2)OC1(C)C.

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

The InChIKey is TUAOFSNMCQZDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H45BN2O2/c1-51(2)52(3,4)57-53(56-51)42-32-40(44-22-12-11-21-43(44)37-26-28-39(29-27-37)49-25-15-16-30-54-49)31-41(33-42)45-23-13-14-24-46(45)48-35-55-50(38-19-9-6-10-20-38)34-47(48)36-17-7-5-8-18-36/h6-7,9-35H,5,8H2,1-4H3.

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

4-cyclohexa-1,5-dien-1-yl-2-phenyl-5-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine has a molecular weight of 740.76 g/mol, XLogP of 12.51, 8 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-2-phenyl-5-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine is sourced from PubChem (CID 142521127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).