3-phenyl-1,3,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene

C21H15N4+ — CID 158493368

IUPAC3-phenyl-1,3,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene
SMILESc1ccc(-n2c3ccccc3[n+]3cc4n(c23)Cc2ncccc2-4)cc1
InChIInChI=1S/C21H15N4/c1-2-7-15(8-3-1)25-19-11-5-4-10-18(19)24-14-20-16-9-6-12-22-17(16)13-23(20)21(24)25/h1-12,14H,13H2/q+1
InChIKeyCWPXELSTDDOMDR-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.59
Rot. Bonds1

About 3-phenyl-1,3,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene

3-phenyl-1,3,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene (PubChem CID 158493368) has the molecular formula C21H15N4+ and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-phenyl-1,3,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene.

Molecular Properties

Compound Name3-phenyl-1,3,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene
PubChem CID158493368
Molecular FormulaC21H15N4+
Molecular Weight323.38 g/mol
Exact Mass323.13
IUPAC Name3-phenyl-1,3,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene
SMILESc1ccc(-n2c3ccccc3[n+]3cc4n(c23)Cc2ncccc2-4)cc1
InChIInChI=1S/C21H15N4/c1-2-7-15(8-3-1)25-19-11-5-4-10-18(19)24-14-20-16-9-6-12-22-17(16)13-23(20)21(24)25/h1-12,14H,13H2/q+1
InChIKeyCWPXELSTDDOMDR-UHFFFAOYSA-N
XLogP3.59
TPSA26.85 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 3-phenyl-1,3,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene with MolForge

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Related Compounds

3-phenyl-1,3,7-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13,15,17-octaene
CID 162028144
3-phenyl-1,3,6-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13,15,17-octaene
CID 160937442
11-methyl-9-phenyl-1,7,9,17-tetraza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13(18),14,16-octaene
CID 159361019
9-phenylpyrido[2,3-b]indole
CID 15939260
11-phenyl-3-thia-11,17-diaza-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 158203878
3-phenyl-11-thia-3,17-diaza-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 158835844
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
3-phenyl-11-oxa-3,8,17-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 159673913
11-phenyl-3-thia-7,11,17-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 162020539
6-(3-carbazol-9-ylcarbazol-9-yl)-9-phenylpyrido[2,3-b]indole
CID 168845228
6-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-9-(4-phenylphenyl)pyrido[2,3-b]indole
CID 170064512
12,12-dimethyl-20-phenyl-7,20-diaza-12-silapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6(11),7,9,13,15,17-nonaene
CID 164814338

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1,3,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene?
The IUPAC name of 3-phenyl-1,3,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene (CID 158493368) is 3-phenyl-1,3,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene.
What is the SMILES notation for 3-phenyl-1,3,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene?
The canonical SMILES for 3-phenyl-1,3,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene is c1ccc(-n2c3ccccc3[n+]3cc4n(c23)Cc2ncccc2-4)cc1.
What is the InChIKey of 3-phenyl-1,3,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene?
The InChIKey is CWPXELSTDDOMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N4/c1-2-7-15(8-3-1)25-19-11-5-4-10-18(19)24-14-20-16-9-6-12-22-17(16)13-23(20)21(24)25/h1-12,14H,13H2/q+1.
What are the key properties of 3-phenyl-1,3,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene?
3-phenyl-1,3,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-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 3-phenyl-1,3,17-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4,6,8,11,13(18),14,16-octaene is sourced from PubChem (CID 158493368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).