tris(2,6-dimethyl-4-pyridin-4-ylphenyl)borane

C39H36BN3 — CID 88865206

IUPACtris(2,6-dimethyl-4-pyridin-4-ylphenyl)borane
SMILESCc1cc(-c2ccncc2)cc(C)c1B(c1c(C)cc(-c2ccncc2)cc1C)c1c(C)cc(-c2ccncc2)cc1C
InChIInChI=1S/C39H36BN3/c1-25-19-34(31-7-13-41-14-8-31)20-26(2)37(25)40(38-27(3)21-35(22-28(38)4)32-9-15-42-16-10-32)39-29(5)23-36(24-30(39)6)33-11-17-43-18-12-33/h7-24H,1-6H3
InChIKeyYQIFTDLQLCPZJR-UHFFFAOYSA-N
MW557.55 g/mol
LogP7.24
Rot. Bonds6

About tris(2,6-dimethyl-4-pyridin-4-ylphenyl)borane

tris(2,6-dimethyl-4-pyridin-4-ylphenyl)borane (PubChem CID 88865206) has the molecular formula C39H36BN3 and a molecular weight of 557.55 g/mol. Its IUPAC name is tris(2,6-dimethyl-4-pyridin-4-ylphenyl)borane.

Molecular Properties

Compound Nametris(2,6-dimethyl-4-pyridin-4-ylphenyl)borane
PubChem CID88865206
Molecular FormulaC39H36BN3
Molecular Weight557.55 g/mol
Exact Mass557.30
IUPAC Nametris(2,6-dimethyl-4-pyridin-4-ylphenyl)borane
SMILESCc1cc(-c2ccncc2)cc(C)c1B(c1c(C)cc(-c2ccncc2)cc1C)c1c(C)cc(-c2ccncc2)cc1C
InChIInChI=1S/C39H36BN3/c1-25-19-34(31-7-13-41-14-8-31)20-26(2)37(25)40(38-27(3)21-35(22-28(38)4)32-9-15-42-16-10-32)39-29(5)23-36(24-30(39)6)33-11-17-43-18-12-33/h7-24H,1-6H3
InChIKeyYQIFTDLQLCPZJR-UHFFFAOYSA-N
XLogP7.24
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.55
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tris(2,6-dimethyl-4-pyridin-4-ylphenyl)borane?
The IUPAC name of tris(2,6-dimethyl-4-pyridin-4-ylphenyl)borane (CID 88865206) is tris(2,6-dimethyl-4-pyridin-4-ylphenyl)borane.
What is the SMILES notation for tris(2,6-dimethyl-4-pyridin-4-ylphenyl)borane?
The canonical SMILES for tris(2,6-dimethyl-4-pyridin-4-ylphenyl)borane is Cc1cc(-c2ccncc2)cc(C)c1B(c1c(C)cc(-c2ccncc2)cc1C)c1c(C)cc(-c2ccncc2)cc1C.
What is the InChIKey of tris(2,6-dimethyl-4-pyridin-4-ylphenyl)borane?
The InChIKey is YQIFTDLQLCPZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36BN3/c1-25-19-34(31-7-13-41-14-8-31)20-26(2)37(25)40(38-27(3)21-35(22-28(38)4)32-9-15-42-16-10-32)39-29(5)23-36(24-30(39)6)33-11-17-43-18-12-33/h7-24H,1-6H3.
What are the key properties of tris(2,6-dimethyl-4-pyridin-4-ylphenyl)borane?
tris(2,6-dimethyl-4-pyridin-4-ylphenyl)borane has a molecular weight of 557.55 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,6-dimethyl-4-pyridin-4-ylphenyl)borane is sourced from PubChem (CID 88865206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).