methyl-[4-[4-[(3-methylphenyl)-[(4-methylphenyl)-pyridin-2-ylmethoxy]boranyl]phenoxy]phenyl]-[(4-methylphenyl)-pyridin-2-ylmethoxy]borane

C46H42B2N2O3 — CID 58414179

IUPACmethyl-[4-[4-[(3-methylphenyl)-[(4-methylphenyl)-pyridin-2-ylmethoxy]boranyl]phenoxy]phenyl]-[(4-methylphenyl)-pyridin-2-ylmethoxy]borane
SMILESCB(OC(c1ccc(C)cc1)c1ccccn1)c1ccc(Oc2ccc(B(OC(c3ccc(C)cc3)c3ccccn3)c3cccc(C)c3)cc2)cc1
InChIInChI=1S/C46H42B2N2O3/c1-33-14-18-36(19-15-33)45(43-12-5-7-30-49-43)52-47(4)38-22-26-41(27-23-38)51-42-28-24-39(25-29-42)48(40-11-9-10-35(3)32-40)53-46(44-13-6-8-31-50-44)37-20-16-34(2)17-21-37/h5-32,45-46H,1-4H3
InChIKeyOJXVUHNSBLGRCL-UHFFFAOYSA-N
MW692.48 g/mol
LogP8.74
Rot. Bonds13

About methyl-[4-[4-[(3-methylphenyl)-[(4-methylphenyl)-pyridin-2-ylmethoxy]boranyl]phenoxy]phenyl]-[(4-methylphenyl)-pyridin-2-ylmethoxy]borane

methyl-[4-[4-[(3-methylphenyl)-[(4-methylphenyl)-pyridin-2-ylmethoxy]boranyl]phenoxy]phenyl]-[(4-methylphenyl)-pyridin-2-ylmethoxy]borane (PubChem CID 58414179) has the molecular formula C46H42B2N2O3 and a molecular weight of 692.48 g/mol. Its IUPAC name is methyl-[4-[4-[(3-methylphenyl)-[(4-methylphenyl)-pyridin-2-ylmethoxy]boranyl]phenoxy]phenyl]-[(4-methylphenyl)-pyridin-2-ylmethoxy]borane.

Molecular Properties

Compound Namemethyl-[4-[4-[(3-methylphenyl)-[(4-methylphenyl)-pyridin-2-ylmethoxy]boranyl]phenoxy]phenyl]-[(4-methylphenyl)-pyridin-2-ylmethoxy]borane
PubChem CID58414179
Molecular FormulaC46H42B2N2O3
Molecular Weight692.48 g/mol
Exact Mass692.34
IUPAC Namemethyl-[4-[4-[(3-methylphenyl)-[(4-methylphenyl)-pyridin-2-ylmethoxy]boranyl]phenoxy]phenyl]-[(4-methylphenyl)-pyridin-2-ylmethoxy]borane
SMILESCB(OC(c1ccc(C)cc1)c1ccccn1)c1ccc(Oc2ccc(B(OC(c3ccc(C)cc3)c3ccccn3)c3cccc(C)c3)cc2)cc1
InChIInChI=1S/C46H42B2N2O3/c1-33-14-18-36(19-15-33)45(43-12-5-7-30-49-43)52-47(4)38-22-26-41(27-23-38)51-42-28-24-39(25-29-42)48(40-11-9-10-35(3)32-40)53-46(44-13-6-8-31-50-44)37-20-16-34(2)17-21-37/h5-32,45-46H,1-4H3
InChIKeyOJXVUHNSBLGRCL-UHFFFAOYSA-N
XLogP8.74
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.48
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl-[4-[4-[(3-methylphenyl)-[(4-methylphenyl)-pyridin-2-ylmethoxy]boranyl]phenoxy]phenyl]-[(4-methylphenyl)-pyridin-2-ylmethoxy]borane?
The IUPAC name of methyl-[4-[4-[(3-methylphenyl)-[(4-methylphenyl)-pyridin-2-ylmethoxy]boranyl]phenoxy]phenyl]-[(4-methylphenyl)-pyridin-2-ylmethoxy]borane (CID 58414179) is methyl-[4-[4-[(3-methylphenyl)-[(4-methylphenyl)-pyridin-2-ylmethoxy]boranyl]phenoxy]phenyl]-[(4-methylphenyl)-pyridin-2-ylmethoxy]borane.
What is the SMILES notation for methyl-[4-[4-[(3-methylphenyl)-[(4-methylphenyl)-pyridin-2-ylmethoxy]boranyl]phenoxy]phenyl]-[(4-methylphenyl)-pyridin-2-ylmethoxy]borane?
The canonical SMILES for methyl-[4-[4-[(3-methylphenyl)-[(4-methylphenyl)-pyridin-2-ylmethoxy]boranyl]phenoxy]phenyl]-[(4-methylphenyl)-pyridin-2-ylmethoxy]borane is CB(OC(c1ccc(C)cc1)c1ccccn1)c1ccc(Oc2ccc(B(OC(c3ccc(C)cc3)c3ccccn3)c3cccc(C)c3)cc2)cc1.
What is the InChIKey of methyl-[4-[4-[(3-methylphenyl)-[(4-methylphenyl)-pyridin-2-ylmethoxy]boranyl]phenoxy]phenyl]-[(4-methylphenyl)-pyridin-2-ylmethoxy]borane?
The InChIKey is OJXVUHNSBLGRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42B2N2O3/c1-33-14-18-36(19-15-33)45(43-12-5-7-30-49-43)52-47(4)38-22-26-41(27-23-38)51-42-28-24-39(25-29-42)48(40-11-9-10-35(3)32-40)53-46(44-13-6-8-31-50-44)37-20-16-34(2)17-21-37/h5-32,45-46H,1-4H3.
What are the key properties of methyl-[4-[4-[(3-methylphenyl)-[(4-methylphenyl)-pyridin-2-ylmethoxy]boranyl]phenoxy]phenyl]-[(4-methylphenyl)-pyridin-2-ylmethoxy]borane?
methyl-[4-[4-[(3-methylphenyl)-[(4-methylphenyl)-pyridin-2-ylmethoxy]boranyl]phenoxy]phenyl]-[(4-methylphenyl)-pyridin-2-ylmethoxy]borane has a molecular weight of 692.48 g/mol, XLogP of 8.74, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-[4-[(3-methylphenyl)-[(4-methylphenyl)-pyridin-2-ylmethoxy]boranyl]phenoxy]phenyl]-[(4-methylphenyl)-pyridin-2-ylmethoxy]borane is sourced from PubChem (CID 58414179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).