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

C24H34B2N2O2 — CID 135076162

IUPAC3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCCCCCC/C(=C/B1Nc2cccc3cccc(c23)N1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H34B2N2O2/c1-6-7-8-9-14-19(26-29-23(2,3)24(4,5)30-26)17-25-27-20-15-10-12-18-13-11-16-21(28-25)22(18)20/h10-13,15-17,27-28H,6-9,14H2,1-5H3/b19-17-
InChIKeyWPHSUZQOGBHZLS-ZPHPHTNESA-N
MW404.17 g/mol
LogP6.23
Rot. Bonds7

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

3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (PubChem CID 135076162) has the molecular formula C24H34B2N2O2 and a molecular weight of 404.17 g/mol. Its IUPAC name is 3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.

Molecular Properties

Compound Name3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
PubChem CID135076162
Molecular FormulaC24H34B2N2O2
Molecular Weight404.17 g/mol
Exact Mass404.28
IUPAC Name3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCCCCCC/C(=C/B1Nc2cccc3cccc(c23)N1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C24H34B2N2O2/c1-6-7-8-9-14-19(26-29-23(2,3)24(4,5)30-26)17-25-27-20-15-10-12-18-13-11-16-21(28-25)22(18)20/h10-13,15-17,27-28H,6-9,14H2,1-5H3/b19-17-
InChIKeyWPHSUZQOGBHZLS-ZPHPHTNESA-N
XLogP6.23
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.17
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The IUPAC name of 3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (CID 135076162) is 3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-enyl]-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-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The canonical SMILES for 3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is CCCCCC/C(=C/B1Nc2cccc3cccc(c23)N1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The InChIKey is WPHSUZQOGBHZLS-ZPHPHTNESA-N. The full InChI is InChI=1S/C24H34B2N2O2/c1-6-7-8-9-14-19(26-29-23(2,3)24(4,5)30-26)17-25-27-20-15-10-12-18-13-11-16-21(28-25)22(18)20/h10-13,15-17,27-28H,6-9,14H2,1-5H3/b19-17-.
What are the key properties of 3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene has a molecular weight of 404.17 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-1-enyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is sourced from PubChem (CID 135076162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).