1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene

C24H14BN — CID 90069828

IUPAC1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene
SMILESc1ccc2c(c1)B1c3ccccc3-c3cccc4c5cccc-2c5n1c34
InChIInChI=1S/C24H14BN/c1-3-13-21-15(7-1)17-9-5-11-19-20-12-6-10-18-16-8-2-4-14-22(16)25(21)26(23(17)19)24(18)20/h1-14H
InChIKeyDJEOVJZHZZOGPB-UHFFFAOYSA-N
MW327.20 g/mol
LogP4.41
Rot. Bonds

About 1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene

1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene (PubChem CID 90069828) has the molecular formula C24H14BN and a molecular weight of 327.20 g/mol. Its IUPAC name is 1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene.

Molecular Properties

Compound Name1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene
PubChem CID90069828
Molecular FormulaC24H14BN
Molecular Weight327.20 g/mol
Exact Mass327.12
IUPAC Name1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene
SMILESc1ccc2c(c1)B1c3ccccc3-c3cccc4c5cccc-2c5n1c34
InChIInChI=1S/C24H14BN/c1-3-13-21-15(7-1)17-9-5-11-19-20-12-6-10-18-16-8-2-4-14-22(16)25(21)26(23(17)19)24(18)20/h1-14H
InChIKeyDJEOVJZHZZOGPB-UHFFFAOYSA-N
XLogP4.41
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
The IUPAC name of 1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene (CID 90069828) is 1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene.
What is the SMILES notation for 1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
The canonical SMILES for 1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene is c1ccc2c(c1)B1c3ccccc3-c3cccc4c5cccc-2c5n1c34.
What is the InChIKey of 1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
The InChIKey is DJEOVJZHZZOGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14BN/c1-3-13-21-15(7-1)17-9-5-11-19-20-12-6-10-18-16-8-2-4-14-22(16)25(21)26(23(17)19)24(18)20/h1-14H.
What are the key properties of 1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene?
1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene has a molecular weight of 327.20 g/mol, XLogP of 4.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aza-14-boraheptacyclo[12.12.0.02,7.03,25.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaene is sourced from PubChem (CID 90069828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).