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

C46H39BN2O2 — CID 140838893

IUPAC2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine
SMILESCC1(C)OB(c2cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3)cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3)c2)OC1(C)C
InChIInChI=1S/C46H39BN2O2/c1-45(2)46(3,4)51-47(50-45)38-30-36(41-15-7-5-13-39(41)32-19-23-34(24-20-32)43-17-9-11-27-48-43)29-37(31-38)42-16-8-6-14-40(42)33-21-25-35(26-22-33)44-18-10-12-28-49-44/h5-31H,1-4H3
InChIKeyWUUZXHMGROXUAU-UHFFFAOYSA-N
MW662.64 g/mol
LogP10.78
Rot. Bonds7

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

2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine (PubChem CID 140838893) has the molecular formula C46H39BN2O2 and a molecular weight of 662.64 g/mol. Its IUPAC name is 2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine.

Molecular Properties

Compound Name2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine
PubChem CID140838893
Molecular FormulaC46H39BN2O2
Molecular Weight662.64 g/mol
Exact Mass662.31
IUPAC Name2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine
SMILESCC1(C)OB(c2cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3)cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3)c2)OC1(C)C
InChIInChI=1S/C46H39BN2O2/c1-45(2)46(3,4)51-47(50-45)38-30-36(41-15-7-5-13-39(41)32-19-23-34(24-20-32)43-17-9-11-27-48-43)29-37(31-38)42-16-8-6-14-40(42)33-21-25-35(26-22-33)44-18-10-12-28-49-44/h5-31H,1-4H3
InChIKeyWUUZXHMGROXUAU-UHFFFAOYSA-N
XLogP10.78
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.64
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine?
The IUPAC name of 2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine (CID 140838893) is 2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine.
What is the SMILES notation for 2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine?
The canonical SMILES for 2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine is CC1(C)OB(c2cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3)cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3)c2)OC1(C)C.
What is the InChIKey of 2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine?
The InChIKey is WUUZXHMGROXUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39BN2O2/c1-45(2)46(3,4)51-47(50-45)38-30-36(41-15-7-5-13-39(41)32-19-23-34(24-20-32)43-17-9-11-27-48-43)29-37(31-38)42-16-8-6-14-40(42)33-21-25-35(26-22-33)44-18-10-12-28-49-44/h5-31H,1-4H3.
What are the key properties of 2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine?
2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine has a molecular weight of 662.64 g/mol, XLogP of 10.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[2-(4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine is sourced from PubChem (CID 140838893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).