2-phenyl-13-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

C27H17O+ — CID 25149108

IUPAC2-phenyl-13-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESc1ccc(-c2c3c(ccc4ccccc43)[o+]c3ccc4ccccc4c23)cc1
InChIInChI=1S/C27H17O/c1-2-10-20(11-3-1)25-26-21-12-6-4-8-18(21)14-16-23(26)28-24-17-15-19-9-5-7-13-22(19)27(24)25/h1-17H/q+1
InChIKeyHWLGLRYHUYPDBF-UHFFFAOYSA-N
MW357.43 g/mol
LogP7.84
Rot. Bonds1

About 2-phenyl-13-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

2-phenyl-13-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (PubChem CID 25149108) has the molecular formula C27H17O+ and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-phenyl-13-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name2-phenyl-13-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
PubChem CID25149108
Molecular FormulaC27H17O+
Molecular Weight357.43 g/mol
Exact Mass357.13
IUPAC Name2-phenyl-13-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESc1ccc(-c2c3c(ccc4ccccc43)[o+]c3ccc4ccccc4c23)cc1
InChIInChI=1S/C27H17O/c1-2-10-20(11-3-1)25-26-21-12-6-4-8-18(21)14-16-23(26)28-24-17-15-19-9-5-7-13-22(19)27(24)25/h1-17H/q+1
InChIKeyHWLGLRYHUYPDBF-UHFFFAOYSA-N
XLogP7.84
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.43
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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2-benzoyl-1H-benzo[f]chromen-3(2H)-one
CID 16805603
alpha-Naphthoflavanone
CID 9898204

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-13-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The IUPAC name of 2-phenyl-13-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (CID 25149108) is 2-phenyl-13-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.
What is the SMILES notation for 2-phenyl-13-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The canonical SMILES for 2-phenyl-13-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is c1ccc(-c2c3c(ccc4ccccc43)[o+]c3ccc4ccccc4c23)cc1.
What is the InChIKey of 2-phenyl-13-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The InChIKey is HWLGLRYHUYPDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17O/c1-2-10-20(11-3-1)25-26-21-12-6-4-8-18(21)14-16-23(26)28-24-17-15-19-9-5-7-13-22(19)27(24)25/h1-17H/q+1.
What are the key properties of 2-phenyl-13-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
2-phenyl-13-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene has a molecular weight of 357.43 g/mol, XLogP of 7.84, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-13-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is sourced from PubChem (CID 25149108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).