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

C21H15N4+ — CID 160937442

IUPAC3-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
SMILESc1ccc(-n2c3cnccc3[n+]3cc4n(c23)Cc2ccccc2-4)cc1
InChIInChI=1S/C21H15N4/c1-2-7-16(8-3-1)25-19-12-22-11-10-18(19)24-14-20-17-9-5-4-6-15(17)13-23(20)21(24)25/h1-12,14H,13H2/q+1
InChIKeyWSTZPGXXBUDBEK-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.59
Rot. Bonds1

About 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

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 (PubChem CID 160937442) has the molecular formula C21H15N4+ and a molecular weight of 323.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID160937442
Molecular FormulaC21H15N4+
Molecular Weight323.38 g/mol
Exact Mass323.13
IUPAC Name3-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
SMILESc1ccc(-n2c3cnccc3[n+]3cc4n(c23)Cc2ccccc2-4)cc1
InChIInChI=1S/C21H15N4/c1-2-7-16(8-3-1)25-19-12-22-11-10-18(19)24-14-20-17-9-5-4-6-15(17)13-23(20)21(24)25/h1-12,14H,13H2/q+1
InChIKeyWSTZPGXXBUDBEK-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-1,3,6-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13,15,17-octaene 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-1,3,17-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
3-thia-1,6,16-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene
CID 159322164
11-methyl-9-phenyl-1,5,9-triaza-11-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-2(10),3(8),4,6,11,13,15,17-octaene
CID 157260685
3-thia-1,6,14-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13(18),14,16-octaene
CID 158931901
13-phenyl-1,5,13,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene
CID 159860560
10,20-diphenyl-7,10,17,20-tetrazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 123184243
3-methyl-1,7,10,17-tetraza-3-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2,4(9),5,7,11,13(18),14,16-octaene
CID 161276306
9-phenyl-8-(9-phenylcarbazol-1-yl)pyrido[3,4-b]indole
CID 129221348
9-phenyl-6-(9-phenylcarbazol-1-yl)pyrido[3,4-b]indole
CID 129221469
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-3,6,11,14-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 158318314

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3cnccc3[n+]3cc4n(c23)Cc2ccccc2-4)cc1.
What is the InChIKey of 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?
The InChIKey is WSTZPGXXBUDBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N4/c1-2-7-16(8-3-1)25-19-12-22-11-10-18(19)24-14-20-17-9-5-4-6-15(17)13-23(20)21(24)25/h1-12,14H,13H2/q+1.
What are the key properties of 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?
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 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-1,3,6-triaza-10-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7,11,13,15,17-octaene is sourced from PubChem (CID 160937442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).