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

C21H14N3S+ — CID 158835844

IUPAC3-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
SMILESc1ccc(-n2c3ccccc3c3sc4[n+](c32)Cc2ncccc2-4)cc1
InChIInChI=1S/C21H14N3S/c1-2-7-14(8-3-1)24-18-11-5-4-9-16(18)19-20(24)23-13-17-15(21(23)25-19)10-6-12-22-17/h1-12H,13H2/q+1
InChIKeyAOWXKVLEWAORJM-UHFFFAOYSA-N
MW340.43 g/mol
LogP4.56
Rot. Bonds1

About 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

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 (PubChem CID 158835844) has the molecular formula C21H14N3S+ and a molecular weight of 340.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID158835844
Molecular FormulaC21H14N3S+
Molecular Weight340.43 g/mol
Exact Mass340.09
IUPAC Name3-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
SMILESc1ccc(-n2c3ccccc3c3sc4[n+](c32)Cc2ncccc2-4)cc1
InChIInChI=1S/C21H14N3S/c1-2-7-14(8-3-1)24-18-11-5-4-9-16(18)19-20(24)23-13-17-15(21(23)25-19)10-6-12-22-17/h1-12H,13H2/q+1
InChIKeyAOWXKVLEWAORJM-UHFFFAOYSA-N
XLogP4.56
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-methyl-11-thia-3,5,17-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 157242356
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
3-phenyl-11-thia-3,5,14-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 158288477
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-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-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-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
9-phenylpyrido[2,3-b]indole
CID 15939260
3,11-dithia-7,17-diaza-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 159867705
3-phenyl-11-(trideuteriomethyl)-3,11,14-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 160585246
3-phenyl-11-oxa-3,8-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 158764561

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3ccccc3c3sc4[n+](c32)Cc2ncccc2-4)cc1.
What is the InChIKey of 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?
The InChIKey is AOWXKVLEWAORJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N3S/c1-2-7-14(8-3-1)24-18-11-5-4-9-16(18)19-20(24)23-13-17-15(21(23)25-19)10-6-12-22-17/h1-12H,13H2/q+1.
What are the key properties of 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?
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 has a molecular weight of 340.43 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158835844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).