7-(4-chlorophenyl)-5H,6H,8H,9H-dibenzo[c,h]xanthenium dihydroxy(oxo)-lambda~5~-cloranolate|13-(4-chlorophenyl)-2$l^{4}-oxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1,3(12),4,6,8,13,17(22),...

General Information

Structure

Molecular Formula

C₂₇H₂₂Cl₂O₅

Molecular Mass

497.36658

Exact Mass

496.08442916

Charge

InChI

InChI=1S/C27H20ClO.ClH3O4/c28-20-13-9-19(10-14-20)25-23-15-11-17-5-1-3-7-21(17)26(23)29-27-22-8-4-2-6-18(22)12-16-24(25)27;2-1(3,4)5/h1-10,13-14H,11-12,15-16H2;(H3,2,3,4,5)/q+1;/p-1

InChIKey

BYQZQLWSOPWWMC-UHFFFAOYSA-M

Canonic Smiles

[O-][Cl](=O)(O)O.Clc1ccc(cc1)c1c2CCc3c(c2[o+]c2c1CCc1c2cccc1)cccc3

Isomeric Smiles

[o+]1c2c(c(c3ccc(cc3)Cl)c3c1c1ccccc1CC3)CCc1c2cccc1.[Cl](=O)([O-])(O)O

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

8.0887

LogD (pH = 7.4)

8.0887

Log P

8.0887

Molar Refractivity

138.3046

Polarizability

49.406975

Polar Surface Area

13.14

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

7-(4-chlorophenyl)-5H,6H,8H,9H-dibenzo[c,h]xanthenium dihydroxy(oxo)-lambda~5~-cloranolate

IUPAC name

13-(4-chlorophenyl)-2$l^{4}-oxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1,3(12),4,6,8,13,17(22),18,20-nonaen-2-ylium (dihydroxychlorosyl)olate

IUPAC Traditional name

13-(4-chlorophenyl)-2$l^{4}-oxapentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{17,22}]docosa-1,3(12),4,6,8,13,17(22),18,20-nonaen-2-ylium dihydroxychlorosylolate

Names and Identifiers

Registration numbers

MDL Number

MFCD00179827

PubChem SID

162074182

PubChem CID

2801594

Registration numbers

Properties

No Data Available

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