9-benzylxanthen-10-ium

C20H15O+ — CID 12557009

IUPAC9-benzylxanthen-10-ium
SMILESc1ccc(Cc2c3ccccc3[o+]c3ccccc23)cc1
InChIInChI=1S/C20H15O/c1-2-8-15(9-3-1)14-18-16-10-4-6-12-19(16)21-20-13-7-5-11-17(18)20/h1-13H,14H2/q+1
InChIKeyHRIIGOAVWDRHGQ-UHFFFAOYSA-N
MW271.34 g/mol
LogP5.46
Rot. Bonds2

About 9-benzylxanthen-10-ium

9-benzylxanthen-10-ium (PubChem CID 12557009) has the molecular formula C20H15O+ and a molecular weight of 271.34 g/mol. Its IUPAC name is 9-benzylxanthen-10-ium.

Molecular Properties

Compound Name9-benzylxanthen-10-ium
PubChem CID12557009
Molecular FormulaC20H15O+
Molecular Weight271.34 g/mol
Exact Mass271.11
IUPAC Name9-benzylxanthen-10-ium
SMILESc1ccc(Cc2c3ccccc3[o+]c3ccccc23)cc1
InChIInChI=1S/C20H15O/c1-2-8-15(9-3-1)14-18-16-10-4-6-12-19(16)21-20-13-7-5-11-17(18)20/h1-13H,14H2/q+1
InChIKeyHRIIGOAVWDRHGQ-UHFFFAOYSA-N
XLogP5.46
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.34
LogP ≤ 55.46
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'}

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Related Compounds

9-benzylxanthen-10-ium perchlorate
CID 12557010
2-benzyl-1,4-dimethyl-3-phenylnaphthalene
CID 102201254
phenyl(113C)methylbenzene
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6-phenylbenzo[c]chromen-5-ium
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2-benzyl-6-[3,5-bis(2-amino-3-benzyl-4-ethylphenyl)phenyl]-3-ethylaniline
CID 19885835
1,4-bis(4-benzylphenyl)benzene
CID 58251041
benzylbenzene;ethane;methanamine
CID 54117827
4-benzyl-2-phenylfuran
CID 53341681
1-benzyl-2,4,5-triphenylbenzene
CID 143291526
9,10-diphenylanthracene;ethane;9-phenyl-10-[(10-phenylanthracen-9-yl)methyl]anthracene
CID 157434861
2-benzyl-3-ethyl-1-methyl-4-phenylbenzene
CID 173399247
potassium;benzylbenzene;hydride
CID 173011788

Frequently Asked Questions

What is the IUPAC name of 9-benzylxanthen-10-ium?
The IUPAC name of 9-benzylxanthen-10-ium (CID 12557009) is 9-benzylxanthen-10-ium.
What is the SMILES notation for 9-benzylxanthen-10-ium?
The canonical SMILES for 9-benzylxanthen-10-ium is c1ccc(Cc2c3ccccc3[o+]c3ccccc23)cc1.
What is the InChIKey of 9-benzylxanthen-10-ium?
The InChIKey is HRIIGOAVWDRHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15O/c1-2-8-15(9-3-1)14-18-16-10-4-6-12-19(16)21-20-13-7-5-11-17(18)20/h1-13H,14H2/q+1.
What are the key properties of 9-benzylxanthen-10-ium?
9-benzylxanthen-10-ium has a molecular weight of 271.34 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzylxanthen-10-ium is sourced from PubChem (CID 12557009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).