tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane

C42H42BN3 — CID 53426694

IUPACtris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane
SMILESCc1cc(C)c(-c2cccnc2)c(C)c1B(c1c(C)cc(C)c(-c2cccnc2)c1C)c1c(C)cc(C)c(-c2cccnc2)c1C
InChIInChI=1S/C42H42BN3/c1-25-19-28(4)40(31(7)37(25)34-13-10-16-44-22-34)43(41-29(5)20-26(2)38(32(41)8)35-14-11-17-45-23-35)42-30(6)21-27(3)39(33(42)9)36-15-12-18-46-24-36/h10-24H,1-9H3
InChIKeyRFDGVZHLJCKEPT-UHFFFAOYSA-N
MW599.63 g/mol
LogP8.16
Rot. Bonds6

About tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane

tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane (PubChem CID 53426694) has the molecular formula C42H42BN3 and a molecular weight of 599.63 g/mol. Its IUPAC name is tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane.

Molecular Properties

Compound Nametris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane
PubChem CID53426694
Molecular FormulaC42H42BN3
Molecular Weight599.63 g/mol
Exact Mass599.35
IUPAC Nametris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane
SMILESCc1cc(C)c(-c2cccnc2)c(C)c1B(c1c(C)cc(C)c(-c2cccnc2)c1C)c1c(C)cc(C)c(-c2cccnc2)c1C
InChIInChI=1S/C42H42BN3/c1-25-19-28(4)40(31(7)37(25)34-13-10-16-44-22-34)43(41-29(5)20-26(2)38(32(41)8)35-14-11-17-45-23-35)42-30(6)21-27(3)39(33(42)9)36-15-12-18-46-24-36/h10-24H,1-9H3
InChIKeyRFDGVZHLJCKEPT-UHFFFAOYSA-N
XLogP8.16
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.63
LogP ≤ 58.16
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(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?
The IUPAC name of tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane (CID 53426694) is tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane.
What is the SMILES notation for tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?
The canonical SMILES for tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane is Cc1cc(C)c(-c2cccnc2)c(C)c1B(c1c(C)cc(C)c(-c2cccnc2)c1C)c1c(C)cc(C)c(-c2cccnc2)c1C.
What is the InChIKey of tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?
The InChIKey is RFDGVZHLJCKEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42BN3/c1-25-19-28(4)40(31(7)37(25)34-13-10-16-44-22-34)43(41-29(5)20-26(2)38(32(41)8)35-14-11-17-45-23-35)42-30(6)21-27(3)39(33(42)9)36-15-12-18-46-24-36/h10-24H,1-9H3.
What are the key properties of tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane?
tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane has a molecular weight of 599.63 g/mol, XLogP of 8.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,4,6-trimethyl-3-pyridin-3-ylphenyl)borane is sourced from PubChem (CID 53426694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).