3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

C17H15BN2 — CID 71306564

IUPAC3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCc1ccc(B2Nc3cccc4cccc(c34)N2)cc1
InChIInChI=1S/C17H15BN2/c1-12-8-10-14(11-9-12)18-19-15-6-2-4-13-5-3-7-16(20-18)17(13)15/h2-11,19-20H,1H3
InChIKeyVPFSXFHFLDYAKY-UHFFFAOYSA-N
MW258.13 g/mol
LogP3.38
Rot. Bonds1

About 3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene

3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (PubChem CID 71306564) has the molecular formula C17H15BN2 and a molecular weight of 258.13 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene.

Molecular Properties

Compound Name3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
PubChem CID71306564
Molecular FormulaC17H15BN2
Molecular Weight258.13 g/mol
Exact Mass258.13
IUPAC Name3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
SMILESCc1ccc(B2Nc3cccc4cccc(c34)N2)cc1
InChIInChI=1S/C17H15BN2/c1-12-8-10-14(11-9-12)18-19-15-6-2-4-13-5-3-7-16(20-18)17(13)15/h2-11,19-20H,1H3
InChIKeyVPFSXFHFLDYAKY-UHFFFAOYSA-N
XLogP3.38
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The IUPAC name of 3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene (CID 71306564) is 3-(4-methylphenyl)-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-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The canonical SMILES for 3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is Cc1ccc(B2Nc3cccc4cccc(c34)N2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
The InChIKey is VPFSXFHFLDYAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BN2/c1-12-8-10-14(11-9-12)18-19-15-6-2-4-13-5-3-7-16(20-18)17(13)15/h2-11,19-20H,1H3.
What are the key properties of 3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene?
3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene has a molecular weight of 258.13 g/mol, XLogP of 3.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene is sourced from PubChem (CID 71306564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).