2-[3,5-bis[2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]phenyl]pyridine

C43H51B2N — CID 177386814

IUPAC2-[3,5-bis[2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]phenyl]pyridine
SMILESc1ccc(-c2cc(-c3ccccc3CCB3C4CCCC3CCC4)cc(-c3ccccc3CCB3C4CCCC3CCC4)c2)nc1
InChIInChI=1S/C43H51B2N/c1-3-21-41(32(11-1)24-26-44-37-13-7-14-38(44)16-8-15-37)34-29-35(31-36(30-34)43-23-5-6-28-46-43)42-22-4-2-12-33(42)25-27-45-39-17-9-18-40(45)20-10-19-39/h1-6,11-12,21-23,28-31,37-40H,7-10,13-20,24-27H2
InChIKeyJSEPUATVUZYTKG-UHFFFAOYSA-N
MW603.51 g/mol
LogP12.37
Rot. Bonds9

About 2-[3,5-bis[2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]phenyl]pyridine

2-[3,5-bis[2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]phenyl]pyridine (PubChem CID 177386814) has the molecular formula C43H51B2N and a molecular weight of 603.51 g/mol. Its IUPAC name is 2-[3,5-bis[2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]phenyl]pyridine.

Molecular Properties

Compound Name2-[3,5-bis[2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]phenyl]pyridine
PubChem CID177386814
Molecular FormulaC43H51B2N
Molecular Weight603.51 g/mol
Exact Mass603.42
IUPAC Name2-[3,5-bis[2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]phenyl]pyridine
SMILESc1ccc(-c2cc(-c3ccccc3CCB3C4CCCC3CCC4)cc(-c3ccccc3CCB3C4CCCC3CCC4)c2)nc1
InChIInChI=1S/C43H51B2N/c1-3-21-41(32(11-1)24-26-44-37-13-7-14-38(44)16-8-15-37)34-29-35(31-36(30-34)43-23-5-6-28-46-43)42-22-4-2-12-33(42)25-27-45-39-17-9-18-40(45)20-10-19-39/h1-6,11-12,21-23,28-31,37-40H,7-10,13-20,24-27H2
InChIKeyJSEPUATVUZYTKG-UHFFFAOYSA-N
XLogP12.37
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.51
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-[3-[3-(3,5-dipyridin-2-ylphenyl)-5-methylphenyl]-5-pyridin-2-ylphenyl]pyridine
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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]phenyl]pyridine?
The IUPAC name of 2-[3,5-bis[2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]phenyl]pyridine (CID 177386814) is 2-[3,5-bis[2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]phenyl]pyridine.
What is the SMILES notation for 2-[3,5-bis[2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]phenyl]pyridine?
The canonical SMILES for 2-[3,5-bis[2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]phenyl]pyridine is c1ccc(-c2cc(-c3ccccc3CCB3C4CCCC3CCC4)cc(-c3ccccc3CCB3C4CCCC3CCC4)c2)nc1.
What is the InChIKey of 2-[3,5-bis[2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]phenyl]pyridine?
The InChIKey is JSEPUATVUZYTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51B2N/c1-3-21-41(32(11-1)24-26-44-37-13-7-14-38(44)16-8-15-37)34-29-35(31-36(30-34)43-23-5-6-28-46-43)42-22-4-2-12-33(42)25-27-45-39-17-9-18-40(45)20-10-19-39/h1-6,11-12,21-23,28-31,37-40H,7-10,13-20,24-27H2.
What are the key properties of 2-[3,5-bis[2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]phenyl]pyridine?
2-[3,5-bis[2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]phenyl]pyridine has a molecular weight of 603.51 g/mol, XLogP of 12.37, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-[2-(9-borabicyclo[3.3.1]nonan-9-yl)ethyl]phenyl]phenyl]pyridine is sourced from PubChem (CID 177386814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).