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

• ChemBase ID: 69387
• Molecular Formular: C24H4Cl4O6
• Molecular Mass: 530.09696
• Monoisotopic Mass: 527.87619857
• SMILES: O1C(=O)c2c(C1=O)c1c3C(=O)OC(=O)c3c(c3c4c(ccc5ccc(c(c45)c(c2Cl)c13)Cl)Cl)Cl
• Canonical SMILES: O=C1OC(=O)c2c1c1c3C(=O)OC(=O)c3c(c3c1c(c2Cl)c1c(Cl)ccc2c1c3c(Cl)cc2)Cl
• 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,14,17,23-tetrachloro-5,11-dioxaheptacyclo[13.9.1.1^1^6,^2^0.0^3,^7.0^8,^2^5.0^9,^1^3.0^2^4,^2^6]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[13.9.1.1^{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
• IUPAC Traditional name: 2,14,17,23-tetrachloro-5,11-dioxaheptacyclo[13.9.1.1^1^6,^2^0.0^3,^7.0^8,^2^5.0^9,^1^3.0^2^4,^2^6]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[13.9.1.1^{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
• Synonyms: 1,6,7,12-Tetrachloroperylenetetracarboxylic acid dianhydride; 1,6,7,12-Tetrachloroperylenete tracarboxylic acid dianhydride

Database IDs

• CAS Number: 156028-26-1
• MDL Number: MFCD11519038
• PubChem SID: 162035113
• PubChem CID: 45789688

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.5882587
• LogD (pH = 7.4): 6.5882587
• Log P: 6.5882587
• Molar Refractivity: 125.006 cm^3
• Polarizability: 51.982315 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%