11-phenyl-6,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene

C21H15N4+ — CID 159676298

IUPAC11-phenyl-6,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene
SMILESc1ccc(-n2c3[n+](c4c2cn2cnccc42)Cc2ccccc2-3)cc1
InChIInChI=1S/C21H15N4/c1-2-7-16(8-3-1)25-19-13-23-14-22-11-10-18(23)20(19)24-12-15-6-4-5-9-17(15)21(24)25/h1-11,13-14H,12H2/q+1
InChIKeyMZBOKHAIJDNSSE-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.59
Rot. Bonds1

About 11-phenyl-6,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene

11-phenyl-6,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene (PubChem CID 159676298) has the molecular formula C21H15N4+ and a molecular weight of 323.38 g/mol. Its IUPAC name is 11-phenyl-6,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene.

Molecular Properties

Compound Name11-phenyl-6,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene
PubChem CID159676298
Molecular FormulaC21H15N4+
Molecular Weight323.38 g/mol
Exact Mass323.13
IUPAC Name11-phenyl-6,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene
SMILESc1ccc(-n2c3[n+](c4c2cn2cnccc42)Cc2ccccc2-3)cc1
InChIInChI=1S/C21H15N4/c1-2-7-16(8-3-1)25-19-13-23-14-22-11-10-18(23)20(19)24-12-15-6-4-5-9-17(15)21(24)25/h1-11,13-14H,12H2/q+1
InChIKeyMZBOKHAIJDNSSE-UHFFFAOYSA-N
XLogP3.59
TPSA26.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 11-phenyl-6,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene with MolForge

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Related Compounds

11-phenyl-6,8,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene
CID 161353176
11-phenyl-4,8,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene
CID 163636155
9,11-diphenyl-5,9,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene
CID 161028085
11-phenyl-9-thia-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene
CID 159969889
9-methyl-11-phenyl-4,9,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene
CID 160976218
11-phenyl-4,8,11,17-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene
CID 162222251
11-phenyl-3,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 159714305
11-methyl-3,5,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-oxa-3,5-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-phenyl-3,5,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-thia-3,5-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene;11-(trideuteriomethyl)-5,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene
CID 159720607
11-phenyl-9-oxa-7,11,15-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene
CID 160655052
11-methyl-3-phenyl-3,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 158735831
11-phenyl-9,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),3,5,7,13,15,17-octaene
CID 161141063
11-phenyl-3-oxa-5,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 158586764

Frequently Asked Questions

What is the IUPAC name of 11-phenyl-6,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene?
The IUPAC name of 11-phenyl-6,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene (CID 159676298) is 11-phenyl-6,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene.
What is the SMILES notation for 11-phenyl-6,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene?
The canonical SMILES for 11-phenyl-6,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene is c1ccc(-n2c3[n+](c4c2cn2cnccc42)Cc2ccccc2-3)cc1.
What is the InChIKey of 11-phenyl-6,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene?
The InChIKey is MZBOKHAIJDNSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N4/c1-2-7-16(8-3-1)25-19-13-23-14-22-11-10-18(23)20(19)24-12-15-6-4-5-9-17(15)21(24)25/h1-11,13-14H,12H2/q+1.
What are the key properties of 11-phenyl-6,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene?
11-phenyl-6,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene has a molecular weight of 323.38 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenyl-6,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13,15,17-octaene is sourced from PubChem (CID 159676298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).