3-[3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

C25H30B2N2O2 — CID 132571418

IUPAC3-[3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCC1(C)OB(C(CB2Nc3cccc4cccc(c34)N2)Cc2ccccc2)OC1(C)C
InChIInChI=1S/C25H30B2N2O2/c1-24(2)25(3,4)31-27(30-24)20(16-18-10-6-5-7-11-18)17-26-28-21-14-8-12-19-13-9-15-22(29-26)23(19)21/h5-15,20,28-29H,16-17H2,1-4H3
InChIKeyXZIZWEHOMDGAOL-UHFFFAOYSA-N
MW412.15 g/mol
LogP5.87
Rot. Bonds5

About 3-[3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

3-[3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (PubChem CID 132571418) has the molecular formula C25H30B2N2O2 and a molecular weight of 412.15 g/mol. Its IUPAC name is 3-[3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.

Molecular Properties

Compound Name3-[3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
PubChem CID132571418
Molecular FormulaC25H30B2N2O2
Molecular Weight412.15 g/mol
Exact Mass412.25
IUPAC Name3-[3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCC1(C)OB(C(CB2Nc3cccc4cccc(c34)N2)Cc2ccccc2)OC1(C)C
InChIInChI=1S/C25H30B2N2O2/c1-24(2)25(3,4)31-27(30-24)20(16-18-10-6-5-7-11-18)17-26-28-21-14-8-12-19-13-9-15-22(29-26)23(19)21/h5-15,20,28-29H,16-17H2,1-4H3
InChIKeyXZIZWEHOMDGAOL-UHFFFAOYSA-N
XLogP5.87
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.15
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-[3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene with MolForge

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Related Compounds

3-[2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 102097086
3-(2-methylpropyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 102313638
3-[5-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 102097093
3-[2-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 177440124
3-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 122234341
4,4,5,5-tetramethyl-2-(3-methyl-1-phenylbutan-2-yl)-1,3,2-dioxaborolane
CID 102424463
3-[2-cyclohexyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 102097094
2-(1-isocyano-2-phenylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139593259
N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexan-1-amine
CID 25149879
4,4,5,5-tetramethyl-2-[(2R)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-1,3,2-dioxaborolane
CID 101369795
[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium
CID 168920040
4,4,5,5-tetramethyl-2-[(3R)-5-phenylpent-1-en-3-yl]-1,3,2-dioxaborolane
CID 102582096

Frequently Asked Questions

What is the IUPAC name of 3-[3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The IUPAC name of 3-[3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (CID 132571418) is 3-[3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.
What is the SMILES notation for 3-[3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The canonical SMILES for 3-[3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is CC1(C)OB(C(CB2Nc3cccc4cccc(c34)N2)Cc2ccccc2)OC1(C)C.
What is the InChIKey of 3-[3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The InChIKey is XZIZWEHOMDGAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30B2N2O2/c1-24(2)25(3,4)31-27(30-24)20(16-18-10-6-5-7-11-18)17-26-28-21-14-8-12-19-13-9-15-22(29-26)23(19)21/h5-15,20,28-29H,16-17H2,1-4H3.
What are the key properties of 3-[3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
3-[3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene has a molecular weight of 412.15 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is sourced from PubChem (CID 132571418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).