9-benzylxanthen-10-ium perchlorate

C20H15ClO5 — CID 12557010

IUPAC9-benzylxanthen-10-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(Cc2c3ccccc3[o+]c3ccccc23)cc1
InChIInChI=1S/C20H15O.ClHO4/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;2-1(3,4)5/h1-13H,14H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyQURBLEVZFOQDMO-UHFFFAOYSA-M
MW370.79 g/mol
LogP0.70
Rot. Bonds2

About 9-benzylxanthen-10-ium perchlorate

9-benzylxanthen-10-ium perchlorate (PubChem CID 12557010) has the molecular formula C20H15ClO5 and a molecular weight of 370.79 g/mol. Its IUPAC name is 9-benzylxanthen-10-ium perchlorate.

Molecular Properties

Compound Name9-benzylxanthen-10-ium perchlorate
PubChem CID12557010
Molecular FormulaC20H15ClO5
Molecular Weight370.79 g/mol
Exact Mass370.06
IUPAC Name9-benzylxanthen-10-ium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(Cc2c3ccccc3[o+]c3ccccc23)cc1
InChIInChI=1S/C20H15O.ClHO4/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;2-1(3,4)5/h1-13H,14H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyQURBLEVZFOQDMO-UHFFFAOYSA-M
XLogP0.70
TPSA103.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
CID 12557009
2-benzyl-1,4-dimethyl-3-phenylnaphthalene
CID 102201254
1-benzyl-2,4,5-triphenylbenzene
CID 143291526
phenyl(113C)methylbenzene
CID 11194569
2-benzyl-3-ethyl-1-methyl-4-phenylbenzene
CID 173399247
xanthylium perchlorate
CID 12535320
6-phenylbenzo[c]chromen-5-ium
CID 12735781
10-phenyl-[1]benzofuro[6,5-c]isochromen-5-one
CID 707803
3-benzyl-2-chloro-1H-indole
CID 12605517
1-[3-(chloromethyl)phenyl]-8-phenylphenanthrene
CID 118041833
2-(2,2-diphenylethenyl)-1-[(4-nitrophenyl)methyl]-4-phenylnaphthalene
CID 132822368
14-benzyl-5-methyl-12,13,16,21,23-pentakis-phenyloctacyclo[13.12.1.12,6.118,22.011,28.017,27.010,30.026,29]triaconta-1(27),2(30),3,5,7,9,11(28),12,14,16,18,20,22,24,26(29)-pentadecaene
CID 59342646

Frequently Asked Questions

What is the IUPAC name of 9-benzylxanthen-10-ium perchlorate?
The IUPAC name of 9-benzylxanthen-10-ium perchlorate (CID 12557010) is 9-benzylxanthen-10-ium perchlorate.
What is the SMILES notation for 9-benzylxanthen-10-ium perchlorate?
The canonical SMILES for 9-benzylxanthen-10-ium perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc(Cc2c3ccccc3[o+]c3ccccc23)cc1.
What is the InChIKey of 9-benzylxanthen-10-ium perchlorate?
The InChIKey is QURBLEVZFOQDMO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15O.ClHO4/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;2-1(3,4)5/h1-13H,14H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 9-benzylxanthen-10-ium perchlorate?
9-benzylxanthen-10-ium perchlorate has a molecular weight of 370.79 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzylxanthen-10-ium perchlorate is sourced from PubChem (CID 12557010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).