1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene

C24H16BN — CID 56850449

IUPAC1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene
SMILESc1ccc2c(c1)B1c3ccccc3-c3ccccc3N1c1ccccc1-2
InChIInChI=1S/C24H16BN/c1-5-13-21-17(9-1)19-11-3-7-15-23(19)26-24-16-8-4-12-20(24)18-10-2-6-14-22(18)25(21)26/h1-16H
InChIKeyRAXDPNXYGXWSRW-UHFFFAOYSA-N
MW329.21 g/mol
LogP4.59
Rot. Bonds

About 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene

1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene (PubChem CID 56850449) has the molecular formula C24H16BN and a molecular weight of 329.21 g/mol. Its IUPAC name is 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene.

Molecular Properties

Compound Name1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene
PubChem CID56850449
Molecular FormulaC24H16BN
Molecular Weight329.21 g/mol
Exact Mass329.14
IUPAC Name1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene
SMILESc1ccc2c(c1)B1c3ccccc3-c3ccccc3N1c1ccccc1-2
InChIInChI=1S/C24H16BN/c1-5-13-21-17(9-1)19-11-3-7-15-23(19)26-24-16-8-4-12-20(24)18-10-2-6-14-22(18)25(21)26/h1-16H
InChIKeyRAXDPNXYGXWSRW-UHFFFAOYSA-N
XLogP4.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
The IUPAC name of 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene (CID 56850449) is 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene.
What is the SMILES notation for 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
The canonical SMILES for 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene is c1ccc2c(c1)B1c3ccccc3-c3ccccc3N1c1ccccc1-2.
What is the InChIKey of 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
The InChIKey is RAXDPNXYGXWSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BN/c1-5-13-21-17(9-1)19-11-3-7-15-23(19)26-24-16-8-4-12-20(24)18-10-2-6-14-22(18)25(21)26/h1-16H.
What are the key properties of 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene has a molecular weight of 329.21 g/mol, XLogP of 4.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene is sourced from PubChem (CID 56850449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).