2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine

C56H45BN4O2 — CID 123552382

IUPAC2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
SMILESCC1(C)OB(c2cc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)cc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)c2)OC1(C)C
InChIInChI=1S/C56H45BN4O2/c1-55(2)56(3,4)63-57(62-55)48-34-46(42-27-17-29-44(31-42)53-58-49(38-19-9-5-10-20-38)36-50(59-53)39-21-11-6-12-22-39)33-47(35-48)43-28-18-30-45(32-43)54-60-51(40-23-13-7-14-24-40)37-52(61-54)41-25-15-8-16-26-41/h5-37H,1-4H3
InChIKeyAMQPXJJJCMQWAI-UHFFFAOYSA-N
MW816.81 g/mol
LogP12.90
Rot. Bonds9

About 2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine

2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 123552382) has the molecular formula C56H45BN4O2 and a molecular weight of 816.81 g/mol. Its IUPAC name is 2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
PubChem CID123552382
Molecular FormulaC56H45BN4O2
Molecular Weight816.81 g/mol
Exact Mass816.36
IUPAC Name2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
SMILESCC1(C)OB(c2cc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)cc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)c2)OC1(C)C
InChIInChI=1S/C56H45BN4O2/c1-55(2)56(3,4)63-57(62-55)48-34-46(42-27-17-29-44(31-42)53-58-49(38-19-9-5-10-20-38)36-50(59-53)39-21-11-6-12-22-39)33-47(35-48)43-28-18-30-45(32-43)54-60-51(40-23-13-7-14-24-40)37-52(61-54)41-25-15-8-16-26-41/h5-37H,1-4H3
InChIKeyAMQPXJJJCMQWAI-UHFFFAOYSA-N
XLogP12.90
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.81
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine (CID 123552382) is 2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine is CC1(C)OB(c2cc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)cc(-c3cccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)c3)c2)OC1(C)C.
What is the InChIKey of 2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The InChIKey is AMQPXJJJCMQWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H45BN4O2/c1-55(2)56(3,4)63-57(62-55)48-34-46(42-27-17-29-44(31-42)53-58-49(38-19-9-5-10-20-38)36-50(59-53)39-21-11-6-12-22-39)33-47(35-48)43-28-18-30-45(32-43)54-60-51(40-23-13-7-14-24-40)37-52(61-54)41-25-15-8-16-26-41/h5-37H,1-4H3.
What are the key properties of 2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?
2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 816.81 g/mol, XLogP of 12.90, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 123552382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).