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

C24H28B2N2O2 — CID 102097086

IUPAC3-[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
SMILESCC1(C)OB(C(Cc2ccccc2)B2Nc3cccc4cccc(c34)N2)OC1(C)C
InChIInChI=1S/C24H28B2N2O2/c1-23(2)24(3,4)30-26(29-23)21(16-17-10-6-5-7-11-17)25-27-19-14-8-12-18-13-9-15-20(28-25)22(18)19/h5-15,21,27-28H,16H2,1-4H3
InChIKeyBICRIYHISOFPGY-UHFFFAOYSA-N
MW398.12 g/mol
LogP5.41
Rot. Bonds4

About 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

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 (PubChem CID 102097086) has the molecular formula C24H28B2N2O2 and a molecular weight of 398.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID102097086
Molecular FormulaC24H28B2N2O2
Molecular Weight398.12 g/mol
Exact Mass398.23
IUPAC Name3-[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
SMILESCC1(C)OB(C(Cc2ccccc2)B2Nc3cccc4cccc(c34)N2)OC1(C)C
InChIInChI=1S/C24H28B2N2O2/c1-23(2)24(3,4)30-26(29-23)21(16-17-10-6-5-7-11-17)25-27-19-14-8-12-18-13-9-15-20(28-25)22(18)19/h5-15,21,27-28H,16H2,1-4H3
InChIKeyBICRIYHISOFPGY-UHFFFAOYSA-N
XLogP5.41
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.12
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[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
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
4,4,5,5-tetramethyl-2-(3-methyl-1-phenylbutan-2-yl)-1,3,2-dioxaborolane
CID 102424463
2-(1-isocyano-2-phenylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139593259
2-[2-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166452002
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
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
[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium
CID 168920040
3-(2-methylpropyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 102313638
4,4,5,5-tetramethyl-2-(5-phenylpentan-2-yl)-1,3,2-dioxaborolane
CID 165350697

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(C(Cc2ccccc2)B2Nc3cccc4cccc(c34)N2)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is BICRIYHISOFPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28B2N2O2/c1-23(2)24(3,4)30-26(29-23)21(16-17-10-6-5-7-11-17)25-27-19-14-8-12-18-13-9-15-20(28-25)22(18)19/h5-15,21,27-28H,16H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 398.12 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102097086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).