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

C48H43BN2O2 — CID 140838687

IUPAC2-[3-methyl-4-[2-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine
SMILESCc1cc(-c2ccccn2)ccc1-c1ccccc1-c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2C)c1
InChIInChI=1S/C48H43BN2O2/c1-32-27-34(45-19-11-13-25-50-45)21-23-39(32)43-17-9-7-15-41(43)36-29-37(31-38(30-36)49-52-47(3,4)48(5,6)53-49)42-16-8-10-18-44(42)40-24-22-35(28-33(40)2)46-20-12-14-26-51-46/h7-31H,1-6H3
InChIKeyAWSJYXQKMUPDCC-UHFFFAOYSA-N
MW690.70 g/mol
LogP11.39
Rot. Bonds7

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

2-[3-methyl-4-[2-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine (PubChem CID 140838687) has the molecular formula C48H43BN2O2 and a molecular weight of 690.70 g/mol. Its IUPAC name is 2-[3-methyl-4-[2-[3-[2-(2-methyl-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-[3-methyl-4-[2-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine
PubChem CID140838687
Molecular FormulaC48H43BN2O2
Molecular Weight690.70 g/mol
Exact Mass690.34
IUPAC Name2-[3-methyl-4-[2-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine
SMILESCc1cc(-c2ccccn2)ccc1-c1ccccc1-c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2C)c1
InChIInChI=1S/C48H43BN2O2/c1-32-27-34(45-19-11-13-25-50-45)21-23-39(32)43-17-9-7-15-41(43)36-29-37(31-38(30-36)49-52-47(3,4)48(5,6)53-49)42-16-8-10-18-44(42)40-24-22-35(28-33(40)2)46-20-12-14-26-51-46/h7-31H,1-6H3
InChIKeyAWSJYXQKMUPDCC-UHFFFAOYSA-N
XLogP11.39
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.70
LogP ≤ 511.39
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-[3-methyl-4-[2-[3-[2-(2-methyl-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-[3-methyl-4-[2-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine (CID 140838687) is 2-[3-methyl-4-[2-[3-[2-(2-methyl-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-[3-methyl-4-[2-[3-[2-(2-methyl-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-[3-methyl-4-[2-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine is Cc1cc(-c2ccccn2)ccc1-c1ccccc1-c1cc(B2OC(C)(C)C(C)(C)O2)cc(-c2ccccc2-c2ccc(-c3ccccn3)cc2C)c1.
What is the InChIKey of 2-[3-methyl-4-[2-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine?
The InChIKey is AWSJYXQKMUPDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H43BN2O2/c1-32-27-34(45-19-11-13-25-50-45)21-23-39(32)43-17-9-7-15-41(43)36-29-37(31-38(30-36)49-52-47(3,4)48(5,6)53-49)42-16-8-10-18-44(42)40-24-22-35(28-33(40)2)46-20-12-14-26-51-46/h7-31H,1-6H3.
What are the key properties of 2-[3-methyl-4-[2-[3-[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine?
2-[3-methyl-4-[2-[3-[2-(2-methyl-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 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 2-[3-methyl-4-[2-[3-[2-(2-methyl-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 140838687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).