2,4,6-tris(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,5,2,4,6-triazatriborinane

C27H36B3N3 — CID 140908098

IUPAC2,4,6-tris(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,5,2,4,6-triazatriborinane
SMILESCc1cccc(C)c1B1N(C)B(c2c(C)cccc2C)N(C)B(c2c(C)cccc2C)N1C
InChIInChI=1S/C27H36B3N3/c1-19-13-10-14-20(2)25(19)28-31(7)29(26-21(3)15-11-16-22(26)4)33(9)30(32(28)8)27-23(5)17-12-18-24(27)6/h10-18H,1-9H3
InChIKeyJQMVRUXKNBUVMS-UHFFFAOYSA-N
MW435.04 g/mol
LogP2.83
Rot. Bonds3

About 2,4,6-tris(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,5,2,4,6-triazatriborinane

2,4,6-tris(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,5,2,4,6-triazatriborinane (PubChem CID 140908098) has the molecular formula C27H36B3N3 and a molecular weight of 435.04 g/mol. Its IUPAC name is 2,4,6-tris(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,5,2,4,6-triazatriborinane.

Molecular Properties

Compound Name2,4,6-tris(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,5,2,4,6-triazatriborinane
PubChem CID140908098
Molecular FormulaC27H36B3N3
Molecular Weight435.04 g/mol
Exact Mass435.32
IUPAC Name2,4,6-tris(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,5,2,4,6-triazatriborinane
SMILESCc1cccc(C)c1B1N(C)B(c2c(C)cccc2C)N(C)B(c2c(C)cccc2C)N1C
InChIInChI=1S/C27H36B3N3/c1-19-13-10-14-20(2)25(19)28-31(7)29(26-21(3)15-11-16-22(26)4)33(9)30(32(28)8)27-23(5)17-12-18-24(27)6/h10-18H,1-9H3
InChIKeyJQMVRUXKNBUVMS-UHFFFAOYSA-N
XLogP2.83
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.04
LogP ≤ 52.83
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 2,4,6-tris(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,5,2,4,6-triazatriborinane?
The IUPAC name of 2,4,6-tris(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,5,2,4,6-triazatriborinane (CID 140908098) is 2,4,6-tris(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,5,2,4,6-triazatriborinane.
What is the SMILES notation for 2,4,6-tris(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,5,2,4,6-triazatriborinane?
The canonical SMILES for 2,4,6-tris(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,5,2,4,6-triazatriborinane is Cc1cccc(C)c1B1N(C)B(c2c(C)cccc2C)N(C)B(c2c(C)cccc2C)N1C.
What is the InChIKey of 2,4,6-tris(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,5,2,4,6-triazatriborinane?
The InChIKey is JQMVRUXKNBUVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36B3N3/c1-19-13-10-14-20(2)25(19)28-31(7)29(26-21(3)15-11-16-22(26)4)33(9)30(32(28)8)27-23(5)17-12-18-24(27)6/h10-18H,1-9H3.
What are the key properties of 2,4,6-tris(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,5,2,4,6-triazatriborinane?
2,4,6-tris(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,5,2,4,6-triazatriborinane has a molecular weight of 435.04 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(2,6-dimethylphenyl)-1,3,5-trimethyl-1,3,5,2,4,6-triazatriborinane is sourced from PubChem (CID 140908098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).