2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydro-1,3,5-triazine

C27H28BN3O2 — CID 163745872

IUPAC2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydro-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(C3=NC(c4ccccc4)N=C(c4ccccc4)N3)cc2)OC1(C)C
InChIInChI=1S/C27H28BN3O2/c1-26(2)27(3,4)33-28(32-26)22-17-15-21(16-18-22)25-30-23(19-11-7-5-8-12-19)29-24(31-25)20-13-9-6-10-14-20/h5-18,23H,1-4H3,(H,29,30,31)
InChIKeyLLUPUWYSMIWMKG-UHFFFAOYSA-N
MW437.35 g/mol
LogP4.48
Rot. Bonds4

About 2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydro-1,3,5-triazine

2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydro-1,3,5-triazine (PubChem CID 163745872) has the molecular formula C27H28BN3O2 and a molecular weight of 437.35 g/mol. Its IUPAC name is 2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydro-1,3,5-triazine
PubChem CID163745872
Molecular FormulaC27H28BN3O2
Molecular Weight437.35 g/mol
Exact Mass437.23
IUPAC Name2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydro-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(C3=NC(c4ccccc4)N=C(c4ccccc4)N3)cc2)OC1(C)C
InChIInChI=1S/C27H28BN3O2/c1-26(2)27(3,4)33-28(32-26)22-17-15-21(16-18-22)25-30-23(19-11-7-5-8-12-19)29-24(31-25)20-13-9-6-10-14-20/h5-18,23H,1-4H3,(H,29,30,31)
InChIKeyLLUPUWYSMIWMKG-UHFFFAOYSA-N
XLogP4.48
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 54.48
H-Bond Donors ≤ 51
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 2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydro-1,3,5-triazine (CID 163745872) is 2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydro-1,3,5-triazine is CC1(C)OB(c2ccc(C3=NC(c4ccccc4)N=C(c4ccccc4)N3)cc2)OC1(C)C.
What is the InChIKey of 2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydro-1,3,5-triazine?
The InChIKey is LLUPUWYSMIWMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BN3O2/c1-26(2)27(3,4)33-28(32-26)22-17-15-21(16-18-22)25-30-23(19-11-7-5-8-12-19)29-24(31-25)20-13-9-6-10-14-20/h5-18,23H,1-4H3,(H,29,30,31).
What are the key properties of 2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydro-1,3,5-triazine?
2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydro-1,3,5-triazine has a molecular weight of 437.35 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 163745872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).