7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone

• ChemBase ID: 110830
• Molecular Formular: C24H10N2O4
• Molecular Mass: 390.3472
• Monoisotopic Mass: 390.06405681
• SMILES: O=c1[nH]c(=O)c2c3c1ccc1c4ccc5c(=O)[nH]c(=O)c6c5c4c(cc6)c(cc2)c31
• Canonical SMILES: O=c1[nH]c(=O)c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(cc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30)
• InChIKey: KJOLVZJFMDVPGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,18-diazaheptacyclo[14.6.2.2^2,^5.0^3,^1^2.0^4,^9.0^1^3,^2^3.0^2^0,^2^4]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone; 7,18-diazaheptacyclo[14.6.2.2^{2,5}.0^{3,12}.0^{4,9}.0^{13,23}.0^{20,24}]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
• IUPAC Traditional name: perylenediimide
• Synonyms: 3,4,9,10-Perylenetetracarboxylic diimide; PERYLENE-3,4,9,10-TETRACARBOXYLIC DIIMIDE; 3,4,9,10-芘四羧基二亚胺

Database IDs

• CAS Number: 81-33-4
• EC Number: 201-344-6
• MDL Number: MFCD00024144
• PubChem SID: 162096171
• PubChem CID: 66475

CALCULATED PROPERTIES

• Acid pKa: 8.464319
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7132494
• LogD (pH = 7.4): 2.6774762
• Log P: 2.7137587
• Molar Refractivity: 109.6864 cm^3
• Polarizability: 44.578293 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• TSCA Listed: 是

DETAILS

MP Biomedicals - 05216511

MP Biomedicals Rare Chemical collection