19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene

C20H14N5+ — CID 159203488

IUPAC19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene
SMILESc1ccc(-n2c3ncccc3n3c[n+]4c(c23)-c2ccncc2C4)cc1
InChIInChI=1S/C20H14N5/c1-2-5-15(6-3-1)25-19-17(7-4-9-22-19)24-13-23-12-14-11-21-10-8-16(14)18(23)20(24)25/h1-11,13H,12H2/q+1
InChIKeyITFNMKUEWNRQGN-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.99
Rot. Bonds1

About 19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene

19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene (PubChem CID 159203488) has the molecular formula C20H14N5+ and a molecular weight of 324.37 g/mol. Its IUPAC name is 19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene.

Molecular Properties

Compound Name19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene
PubChem CID159203488
Molecular FormulaC20H14N5+
Molecular Weight324.37 g/mol
Exact Mass324.12
IUPAC Name19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene
SMILESc1ccc(-n2c3ncccc3n3c[n+]4c(c23)-c2ccncc2C4)cc1
InChIInChI=1S/C20H14N5/c1-2-5-15(6-3-1)25-19-17(7-4-9-22-19)24-13-23-12-14-11-21-10-8-16(14)18(23)20(24)25/h1-11,13H,12H2/q+1
InChIKeyITFNMKUEWNRQGN-UHFFFAOYSA-N
XLogP2.99
TPSA39.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene with MolForge

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Related Compounds

19-methyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-(trideuteriomethyl)-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene
CID 159203483
19-methyl-6,12,19-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13,15,17-octaene
CID 159910653
19-thia-6,12,17-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene
CID 159203485
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
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-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
9-phenyl-11-oxa-9,16-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene
CID 161296210
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
3-methyl-11-phenyl-3,8,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 162241024
19-methyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-oxa-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-phenyl-6,12,16,19-tetrazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene;19-thia-6,12,16-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene
CID 161041565
3-phenyl-11-thia-3,5,15-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 160598307
9-phenyl-11-thia-5,9,17-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 158499378

Frequently Asked Questions

What is the IUPAC name of 19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene?
The IUPAC name of 19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene (CID 159203488) is 19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene.
What is the SMILES notation for 19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene?
The canonical SMILES for 19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene is c1ccc(-n2c3ncccc3n3c[n+]4c(c23)-c2ccncc2C4)cc1.
What is the InChIKey of 19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene?
The InChIKey is ITFNMKUEWNRQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N5/c1-2-5-15(6-3-1)25-19-17(7-4-9-22-19)24-13-23-12-14-11-21-10-8-16(14)18(23)20(24)25/h1-11,13H,12H2/q+1.
What are the key properties of 19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene?
19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene has a molecular weight of 324.37 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-phenyl-6,12,17,19-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1,3(8),4,6,10,13(18),14,16-octaene is sourced from PubChem (CID 159203488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).