7,18-bis(2,6-dimethylphenyl)-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: 134470
• Molecular Formular: C40H26N2O4
• Molecular Mass: 598.64544
• Monoisotopic Mass: 598.18925732
• SMILES: Cc1cccc(c1n1c(=O)c2ccc3c4ccc5c6c4c(ccc6c(=O)n(c5=O)c4c(cccc4C)C)c4c3c2c(cc4)c1=O)C
• Canonical SMILES: Cc1cccc(c1n1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)c1c(C)cccc1C)C
• InChI: InChI=1S/C40H26N2O4/c1-19-7-5-8-20(2)35(19)41-37(43)27-15-11-23-25-13-17-29-34-30(40(46)42(39(29)45)36-21(3)9-6-10-22(36)4)18-14-26(32(25)34)24-12-16-28(38(41)44)33(27)31(23)24/h5-18H,1-4H3
• InChIKey: NJOMGKAERDOZHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,18-bis(2,6-dimethylphenyl)-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
• IUPAC Traditional name: 7,18-bis(2,6-dimethylphenyl)-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
• Synonyms: DXP; N,N′-Bis(2,6-dimethylphenyl)perylene-3,4,9,10-tetracarboxylic diimide; N,N′-双(2,6-二甲苯)苝-3,4,9,10-四羧酸二酰亚胺

Database IDs

• CAS Number: 76372-76-4
• MDL Number: MFCD00134588
• Beilstein Number: 4626671
• PubChem SID: 24863638; 24848872; 162228746
• PubChem CID: 4189394

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.530713
• LogD (pH = 7.4): 8.530713
• Log P: 8.530713
• Molar Refractivity: 179.1998 cm^3
• Polarizability: 71.70383 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 526 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90%
• Compostion: Dye content, 85%
• Empirical Formula (Hill Notation): C40H26N2O4

DETAILS

Sigma Aldrich - 14799

Other Notes
Soluble fluorescent perylene dye having extremely high light fastness and high quantum yield1