9-phenyl-1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene

C20H14N+ — CID 59795578

IUPAC9-phenyl-1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene
SMILESc1ccc(-c2ccc3c4c2ccc2ccc[n+](c24)C3)cc1
InChIInChI=1S/C20H14N/c1-2-5-14(6-3-1)17-10-9-16-13-21-12-4-7-15-8-11-18(17)19(16)20(15)21/h1-12H,13H2/q+1
InChIKeyFNEVXUNCLDKGDC-UHFFFAOYSA-N
MW268.34 g/mol
LogP4.31
Rot. Bonds1

About 9-phenyl-1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene

9-phenyl-1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene (PubChem CID 59795578) has the molecular formula C20H14N+ and a molecular weight of 268.34 g/mol. Its IUPAC name is 9-phenyl-1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene.

Molecular Properties

Compound Name9-phenyl-1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene
PubChem CID59795578
Molecular FormulaC20H14N+
Molecular Weight268.34 g/mol
Exact Mass268.11
IUPAC Name9-phenyl-1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene
SMILESc1ccc(-c2ccc3c4c2ccc2ccc[n+](c24)C3)cc1
InChIInChI=1S/C20H14N/c1-2-5-14(6-3-1)17-10-9-16-13-21-12-4-7-15-8-11-18(17)19(16)20(15)21/h1-12H,13H2/q+1
InChIKeyFNEVXUNCLDKGDC-UHFFFAOYSA-N
XLogP4.31
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene?
The IUPAC name of 9-phenyl-1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene (CID 59795578) is 9-phenyl-1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene.
What is the SMILES notation for 9-phenyl-1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene?
The canonical SMILES for 9-phenyl-1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene is c1ccc(-c2ccc3c4c2ccc2ccc[n+](c24)C3)cc1.
What is the InChIKey of 9-phenyl-1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene?
The InChIKey is FNEVXUNCLDKGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N/c1-2-5-14(6-3-1)17-10-9-16-13-21-12-4-7-15-8-11-18(17)19(16)20(15)21/h1-12H,13H2/q+1.
What are the key properties of 9-phenyl-1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene?
9-phenyl-1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene has a molecular weight of 268.34 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-1-azoniatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8,10,12-heptaene is sourced from PubChem (CID 59795578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).