2,13,15,26,27-pentaoxa-10,23-diaza-1,14-diboratetracyclo[12.12.1.03,8.016,21]heptacosa-3,5,7,9,16,18,20,22-octaene

C18H18B2N2O5 — CID 12055267

IUPAC2,13,15,26,27-pentaoxa-10,23-diaza-1,14-diboratetracyclo[12.12.1.03,8.016,21]heptacosa-3,5,7,9,16,18,20,22-octaene
SMILESC1=N/CCOB2OB(OCC/N=C/c3ccccc3O2)Oc2ccccc2/1
InChIInChI=1S/C18H18B2N2O5/c1-3-7-17-15(5-1)13-21-9-11-24-20-26-18-8-4-2-6-16(18)14-22-10-12-23-19(25-17)27-20/h1-8,13-14H,9-12H2/b21-13+,22-14+
InChIKeyWELAFTQFHHUKCQ-JFMUQQRKSA-N
MW363.98 g/mol
LogP2.03
Rot. Bonds

About 2,13,15,26,27-pentaoxa-10,23-diaza-1,14-diboratetracyclo[12.12.1.03,8.016,21]heptacosa-3,5,7,9,16,18,20,22-octaene

2,13,15,26,27-pentaoxa-10,23-diaza-1,14-diboratetracyclo[12.12.1.03,8.016,21]heptacosa-3,5,7,9,16,18,20,22-octaene (PubChem CID 12055267) has the molecular formula C18H18B2N2O5 and a molecular weight of 363.98 g/mol. Its IUPAC name is 2,13,15,26,27-pentaoxa-10,23-diaza-1,14-diboratetracyclo[12.12.1.03,8.016,21]heptacosa-3,5,7,9,16,18,20,22-octaene.

Molecular Properties

Compound Name2,13,15,26,27-pentaoxa-10,23-diaza-1,14-diboratetracyclo[12.12.1.03,8.016,21]heptacosa-3,5,7,9,16,18,20,22-octaene
PubChem CID12055267
Molecular FormulaC18H18B2N2O5
Molecular Weight363.98 g/mol
Exact Mass364.14
IUPAC Name2,13,15,26,27-pentaoxa-10,23-diaza-1,14-diboratetracyclo[12.12.1.03,8.016,21]heptacosa-3,5,7,9,16,18,20,22-octaene
SMILESC1=N/CCOB2OB(OCC/N=C/c3ccccc3O2)Oc2ccccc2/1
InChIInChI=1S/C18H18B2N2O5/c1-3-7-17-15(5-1)13-21-9-11-24-20-26-18-8-4-2-6-16(18)14-22-10-12-23-19(25-17)27-20/h1-8,13-14H,9-12H2/b21-13+,22-14+
InChIKeyWELAFTQFHHUKCQ-JFMUQQRKSA-N
XLogP2.03
TPSA70.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.98
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,13,15,26,27-pentaoxa-10,23-diaza-1,14-diboratetracyclo[12.12.1.03,8.016,21]heptacosa-3,5,7,9,16,18,20,22-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,13,15,26,27-pentaoxa-10,23-diaza-1,14-diboratetracyclo[12.12.1.03,8.016,21]heptacosa-3,5,7,9,16,18,20,22-octaene?
The IUPAC name of 2,13,15,26,27-pentaoxa-10,23-diaza-1,14-diboratetracyclo[12.12.1.03,8.016,21]heptacosa-3,5,7,9,16,18,20,22-octaene (CID 12055267) is 2,13,15,26,27-pentaoxa-10,23-diaza-1,14-diboratetracyclo[12.12.1.03,8.016,21]heptacosa-3,5,7,9,16,18,20,22-octaene.
What is the SMILES notation for 2,13,15,26,27-pentaoxa-10,23-diaza-1,14-diboratetracyclo[12.12.1.03,8.016,21]heptacosa-3,5,7,9,16,18,20,22-octaene?
The canonical SMILES for 2,13,15,26,27-pentaoxa-10,23-diaza-1,14-diboratetracyclo[12.12.1.03,8.016,21]heptacosa-3,5,7,9,16,18,20,22-octaene is C1=N/CCOB2OB(OCC/N=C/c3ccccc3O2)Oc2ccccc2/1.
What is the InChIKey of 2,13,15,26,27-pentaoxa-10,23-diaza-1,14-diboratetracyclo[12.12.1.03,8.016,21]heptacosa-3,5,7,9,16,18,20,22-octaene?
The InChIKey is WELAFTQFHHUKCQ-JFMUQQRKSA-N. The full InChI is InChI=1S/C18H18B2N2O5/c1-3-7-17-15(5-1)13-21-9-11-24-20-26-18-8-4-2-6-16(18)14-22-10-12-23-19(25-17)27-20/h1-8,13-14H,9-12H2/b21-13+,22-14+.
What are the key properties of 2,13,15,26,27-pentaoxa-10,23-diaza-1,14-diboratetracyclo[12.12.1.03,8.016,21]heptacosa-3,5,7,9,16,18,20,22-octaene?
2,13,15,26,27-pentaoxa-10,23-diaza-1,14-diboratetracyclo[12.12.1.03,8.016,21]heptacosa-3,5,7,9,16,18,20,22-octaene has a molecular weight of 363.98 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,13,15,26,27-pentaoxa-10,23-diaza-1,14-diboratetracyclo[12.12.1.03,8.016,21]heptacosa-3,5,7,9,16,18,20,22-octaene is sourced from PubChem (CID 12055267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).