13-phenyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

C26H17N2+ — CID 11114394

IUPAC13-phenyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
SMILESc1ccc(-c2n[n+]3c4ccccc4ccc3c3ccc4ccccc4c23)cc1
InChIInChI=1S/C26H17N2/c1-2-10-20(11-3-1)26-25-21-12-6-4-8-18(21)14-16-22(25)24-17-15-19-9-5-7-13-23(19)28(24)27-26/h1-17H/q+1
InChIKeyZFLPEILSRJUXMB-UHFFFAOYSA-N
MW357.44 g/mol
LogP5.95
Rot. Bonds1

About 13-phenyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene

13-phenyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (PubChem CID 11114394) has the molecular formula C26H17N2+ and a molecular weight of 357.44 g/mol. Its IUPAC name is 13-phenyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name13-phenyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
PubChem CID11114394
Molecular FormulaC26H17N2+
Molecular Weight357.44 g/mol
Exact Mass357.14
IUPAC Name13-phenyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
SMILESc1ccc(-c2n[n+]3c4ccccc4ccc3c3ccc4ccccc4c23)cc1
InChIInChI=1S/C26H17N2/c1-2-10-20(11-3-1)26-25-21-12-6-4-8-18(21)14-16-22(25)24-17-15-19-9-5-7-13-23(19)28(24)27-26/h1-17H/q+1
InChIKeyZFLPEILSRJUXMB-UHFFFAOYSA-N
XLogP5.95
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.44
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 13-phenyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-phenyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The IUPAC name of 13-phenyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene (CID 11114394) is 13-phenyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene.
What is the SMILES notation for 13-phenyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The canonical SMILES for 13-phenyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is c1ccc(-c2n[n+]3c4ccccc4ccc3c3ccc4ccccc4c23)cc1.
What is the InChIKey of 13-phenyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
The InChIKey is ZFLPEILSRJUXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N2/c1-2-10-20(11-3-1)26-25-21-12-6-4-8-18(21)14-16-22(25)24-17-15-19-9-5-7-13-23(19)28(24)27-26/h1-17H/q+1.
What are the key properties of 13-phenyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene?
13-phenyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene has a molecular weight of 357.44 g/mol, XLogP of 5.95, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-phenyl-12-aza-11-azoniapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene is sourced from PubChem (CID 11114394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).