7,18-bis(tridecan-7-yl)-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: 154246
• Molecular Formular: C50H62N2O4
• Molecular Mass: 755.03828
• Monoisotopic Mass: 754.47095847
• SMILES: CCCCCCC(CCCCCC)n1c(=O)c2ccc3c4ccc5c6c4c(ccc6c(=O)n(c5=O)C(CCCCCC)CCCCCC)c4c3c2c(cc4)c1=O
• Canonical SMILES: CCCCCCC(n1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)C(CCCCCC)CCCCCC)CCCCCC
• InChI: InChI=1S/C50H62N2O4/c1-5-9-13-17-21-33(22-18-14-10-6-2)51-47(53)39-29-25-35-37-27-31-41-46-42(32-28-38(44(37)46)36-26-30-40(48(51)54)45(39)43(35)36)50(56)52(49(41)55)34(23-19-15-11-7-3)24-20-16-12-8-4/h25-34H,5-24H2,1-4H3
• InChIKey: NJEZHCHNQGICLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,18-bis(tridecan-7-yl)-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(tridecan-7-yl)-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: N,N′-Bis(1-hexylheptyl)-perylene-3,4:9,10-bis-(dicarboximide)

Database IDs

• CAS Number: 110590-84-6
• MDL Number: MFCD08702668
• PubChem SID: 24850088; 162248385
• PubChem CID: 11456950

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 13.911065
• LogD (pH = 7.4): 13.911065
• Log P: 13.911065
• Molar Refractivity: 229.5266 cm^3
• Polarizability: 92.59363 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 523 nm; λem 535 nm in ethanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C50H62N2O4