14-phenyl-5-oxa-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),3,7(12),8,10,15,17,19-octaene

C21H14BN3O — CID 153430655

IUPAC14-phenyl-5-oxa-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),3,7(12),8,10,15,17,19-octaene
SMILESc1ccc(N2B3c4cccnc4-c4occc4N3c3ccccc32)cc1
InChIInChI=1S/C21H14BN3O/c1-2-7-15(8-3-1)24-17-10-4-5-11-18(17)25-19-12-14-26-21(19)20-16(22(24)25)9-6-13-23-20/h1-14H
InChIKeyOXXRQIDOYKXTJW-UHFFFAOYSA-N
MW335.18 g/mol
LogP4.34
Rot. Bonds1

About 14-phenyl-5-oxa-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),3,7(12),8,10,15,17,19-octaene

14-phenyl-5-oxa-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),3,7(12),8,10,15,17,19-octaene (PubChem CID 153430655) has the molecular formula C21H14BN3O and a molecular weight of 335.18 g/mol. Its IUPAC name is 14-phenyl-5-oxa-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),3,7(12),8,10,15,17,19-octaene.

Molecular Properties

Compound Name14-phenyl-5-oxa-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),3,7(12),8,10,15,17,19-octaene
PubChem CID153430655
Molecular FormulaC21H14BN3O
Molecular Weight335.18 g/mol
Exact Mass335.12
IUPAC Name14-phenyl-5-oxa-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),3,7(12),8,10,15,17,19-octaene
SMILESc1ccc(N2B3c4cccnc4-c4occc4N3c3ccccc32)cc1
InChIInChI=1S/C21H14BN3O/c1-2-7-15(8-3-1)24-17-10-4-5-11-18(17)25-19-12-14-26-21(19)20-16(22(24)25)9-6-13-23-20/h1-14H
InChIKeyOXXRQIDOYKXTJW-UHFFFAOYSA-N
XLogP4.34
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.18
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-phenyl-5-oxa-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),3,7(12),8,10,15,17,19-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-phenyl-5-oxa-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),3,7(12),8,10,15,17,19-octaene?
The IUPAC name of 14-phenyl-5-oxa-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),3,7(12),8,10,15,17,19-octaene (CID 153430655) is 14-phenyl-5-oxa-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),3,7(12),8,10,15,17,19-octaene.
What is the SMILES notation for 14-phenyl-5-oxa-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),3,7(12),8,10,15,17,19-octaene?
The canonical SMILES for 14-phenyl-5-oxa-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),3,7(12),8,10,15,17,19-octaene is c1ccc(N2B3c4cccnc4-c4occc4N3c3ccccc32)cc1.
What is the InChIKey of 14-phenyl-5-oxa-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),3,7(12),8,10,15,17,19-octaene?
The InChIKey is OXXRQIDOYKXTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BN3O/c1-2-7-15(8-3-1)24-17-10-4-5-11-18(17)25-19-12-14-26-21(19)20-16(22(24)25)9-6-13-23-20/h1-14H.
What are the key properties of 14-phenyl-5-oxa-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),3,7(12),8,10,15,17,19-octaene?
14-phenyl-5-oxa-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),3,7(12),8,10,15,17,19-octaene has a molecular weight of 335.18 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-phenyl-5-oxa-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),3,7(12),8,10,15,17,19-octaene is sourced from PubChem (CID 153430655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).