bis(3-chloro-4-methylphenyl)-(2-pyridin-2-ylpropan-2-yloxy)borane

C22H22BCl2NO — CID 10222494

IUPACbis(3-chloro-4-methylphenyl)-(2-pyridin-2-ylpropan-2-yloxy)borane
SMILESCc1ccc(B(OC(C)(C)c2ccccn2)c2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C22H22BCl2NO/c1-15-8-10-17(13-19(15)24)23(18-11-9-16(2)20(25)14-18)27-22(3,4)21-7-5-6-12-26-21/h5-14H,1-4H3
InChIKeySTNWGLQJIFDMDC-UHFFFAOYSA-N
MW398.14 g/mol
LogP5.06
Rot. Bonds5

About bis(3-chloro-4-methylphenyl)-(2-pyridin-2-ylpropan-2-yloxy)borane

bis(3-chloro-4-methylphenyl)-(2-pyridin-2-ylpropan-2-yloxy)borane (PubChem CID 10222494) has the molecular formula C22H22BCl2NO and a molecular weight of 398.14 g/mol. Its IUPAC name is bis(3-chloro-4-methylphenyl)-(2-pyridin-2-ylpropan-2-yloxy)borane.

Molecular Properties

Compound Namebis(3-chloro-4-methylphenyl)-(2-pyridin-2-ylpropan-2-yloxy)borane
PubChem CID10222494
Molecular FormulaC22H22BCl2NO
Molecular Weight398.14 g/mol
Exact Mass397.12
IUPAC Namebis(3-chloro-4-methylphenyl)-(2-pyridin-2-ylpropan-2-yloxy)borane
SMILESCc1ccc(B(OC(C)(C)c2ccccn2)c2ccc(C)c(Cl)c2)cc1Cl
InChIInChI=1S/C22H22BCl2NO/c1-15-8-10-17(13-19(15)24)23(18-11-9-16(2)20(25)14-18)27-22(3,4)21-7-5-6-12-26-21/h5-14H,1-4H3
InChIKeySTNWGLQJIFDMDC-UHFFFAOYSA-N
XLogP5.06
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.14
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 bis(3-chloro-4-methylphenyl)-(2-pyridin-2-ylpropan-2-yloxy)borane?
The IUPAC name of bis(3-chloro-4-methylphenyl)-(2-pyridin-2-ylpropan-2-yloxy)borane (CID 10222494) is bis(3-chloro-4-methylphenyl)-(2-pyridin-2-ylpropan-2-yloxy)borane.
What is the SMILES notation for bis(3-chloro-4-methylphenyl)-(2-pyridin-2-ylpropan-2-yloxy)borane?
The canonical SMILES for bis(3-chloro-4-methylphenyl)-(2-pyridin-2-ylpropan-2-yloxy)borane is Cc1ccc(B(OC(C)(C)c2ccccn2)c2ccc(C)c(Cl)c2)cc1Cl.
What is the InChIKey of bis(3-chloro-4-methylphenyl)-(2-pyridin-2-ylpropan-2-yloxy)borane?
The InChIKey is STNWGLQJIFDMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BCl2NO/c1-15-8-10-17(13-19(15)24)23(18-11-9-16(2)20(25)14-18)27-22(3,4)21-7-5-6-12-26-21/h5-14H,1-4H3.
What are the key properties of bis(3-chloro-4-methylphenyl)-(2-pyridin-2-ylpropan-2-yloxy)borane?
bis(3-chloro-4-methylphenyl)-(2-pyridin-2-ylpropan-2-yloxy)borane has a molecular weight of 398.14 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-chloro-4-methylphenyl)-(2-pyridin-2-ylpropan-2-yloxy)borane is sourced from PubChem (CID 10222494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).