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

C23H34B2N2O2 — CID 122234341

IUPAC3-[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
SMILESCCCCCCC(B1Nc2cccc3cccc(c23)N1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H34B2N2O2/c1-6-7-8-9-16-20(25-28-22(2,3)23(4,5)29-25)24-26-18-14-10-12-17-13-11-15-19(27-24)21(17)18/h10-15,20,26-27H,6-9,16H2,1-5H3
InChIKeyGRZQDLBSCSUSHO-UHFFFAOYSA-N
MW392.16 g/mol
LogP6.14
Rot. Bonds7

About 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

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 (PubChem CID 122234341) has the molecular formula C23H34B2N2O2 and a molecular weight of 392.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID122234341
Molecular FormulaC23H34B2N2O2
Molecular Weight392.16 g/mol
Exact Mass392.28
IUPAC Name3-[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
SMILESCCCCCCC(B1Nc2cccc3cccc(c23)N1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C23H34B2N2O2/c1-6-7-8-9-16-20(25-28-22(2,3)23(4,5)29-25)24-26-18-14-10-12-17-13-11-15-19(27-24)21(17)18/h10-15,20,26-27H,6-9,16H2,1-5H3
InChIKeyGRZQDLBSCSUSHO-UHFFFAOYSA-N
XLogP6.14
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.16
LogP ≤ 56.14
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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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-[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
(4Z)-3-hydroxy-2-(3-nonadecan-10-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-6-yl)-4-(3-nonadecan-10-yl-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),4,7,9(13),10-pentaen-6-ylidene)cyclobut-2-en-1-one
CID 140837683
2-[(2R)-1-diphenylphosphoryldodecan-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 122375570
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
2-[(3R)-2-diphenylphosphorylnonan-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134952964
5-(2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-3-yl)hexan-3-one
CID 154712387
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-oct-1-en-3-yl-1,3,2-dioxaborolane
CID 132938680
2-undecyl-2,3-dihydro-1H-benzo[de]quinoline
CID 57090472
1-tetracosan-9-ylnaphthalene
CID 175897855
1-hexadecan-6-ylnaphthalene
CID 14029925

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC(B1Nc2cccc3cccc(c23)N1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is GRZQDLBSCSUSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34B2N2O2/c1-6-7-8-9-16-20(25-28-22(2,3)23(4,5)29-25)24-26-18-14-10-12-17-13-11-15-19(27-24)21(17)18/h10-15,20,26-27H,6-9,16H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 392.16 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122234341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).