CAS 156028-26-1|2,14,17,23-tetrachloro-5,11-dioxaheptacyclo[13.9.1.1^{16,20}.0^{3,7}.0^{8,25}.0^{9,13}.0^{24,26}]hexacosa-1,3(7),8,13,15(25),16(26),17,19,21,23-decaene-4,6,10,12-tetrone|1,6,7,12-Tet...

General Information

Structure

Molecular Formula

C₂₄H₄Cl₄O₆

Molecular Mass

530.09696

Exact Mass

527.87619857

Charge

InChI

InChI=1S/C24H4Cl4O6/c25-6-3-1-5-2-4-7(26)10-8(5)9(6)13-11-12(15-17(19(13)27)23(31)33-21(15)29)16-18(20(28)14(10)11)24(32)34-22(16)30/h1-4H

InChIKey

CEOSGQKGZQZWBE-UHFFFAOYSA-N

Canonic Smiles

O=C1OC(=O)c2c1c1c3C(=O)OC(=O)c3c(c3c1c(c2Cl)c1c(Cl)ccc2c1c3c(Cl)cc2)Cl

Isomeric Smiles

O1C(=O)c2c(C1=O)c1c3C(=O)OC(=O)c3c(c3c4c(ccc5ccc(c(c45)c(c2Cl)c13)Cl)Cl)Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

6.5882587

LogD (pH = 7.4)

6.5882587

Log P

6.5882587

Molar Refractivity

125.006

Polarizability

51.982315

Polar Surface Area

86.74

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2,14,17,23-tetrachloro-5,11-dioxaheptacyclo[13.9.1.1^{16,20}.0^{3,7}.0^{8,25}.0^{9,13}.0^{24,26}]hexacosa-1,3(7),8,13,15(25),16(26),17,19,21,23-decaene-4,6,10,12-tetrone 2,14,17,23-tetrachloro-5,11-dioxaheptacyclo[13.9.1.1¹⁶,²⁰.0³,⁷.0⁸,²⁵.0⁹,¹³.0²⁴,²⁶]hexacosa-1,3(7),8,13,15(25),16(26),17,19,21,23-decaene-4,6,10,12-tetrone

Synonyms

1,6,7,12-Tetrachloroperylenete tracarboxylic acid dianhydride1,6,7,12-Tetrachloroperylenetetracarboxylic acid dianhydride

IUPAC name