7,18-diphenyl-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: 140061
• Molecular Formular: C36H18N2O4
• Molecular Mass: 542.53912
• Monoisotopic Mass: 542.12665707
• SMILES: c1ccc(cc1)n1c(=O)c2ccc3c4ccc5c6c4c(ccc6c(=O)n(c5=O)c4ccccc4)c4c3c2c(cc4)c1=O
• Canonical SMILES: O=c1c2ccc3c4c2c(c(=O)n1c1ccccc1)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)c1ccccc1
• InChI: InChI=1S/C36H18N2O4/c39-33-25-15-11-21-23-13-17-27-32-28(36(42)38(35(27)41)20-9-5-2-6-10-20)18-14-24(30(23)32)22-12-16-26(31(25)29(21)22)34(40)37(33)19-7-3-1-4-8-19/h1-18H
• InChIKey: OGEZSLXPCKHGKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,18-diphenyl-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-diphenyl-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: PTCDI-Ph; N,N′-Diphenyl-3,4,9,10-perylenedicarboximide; N,N′-二苯基-3,4,9,10-苝二甲酰亚胺

Database IDs

• CAS Number: 128-65-4
• EC Number: 204-902-7
• MDL Number: MFCD00151605
• PubChem SID: 162234305; 24884667
• PubChem CID: 67190

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.477028
• LogD (pH = 7.4): 6.477028
• Log P: 6.477028
• Molar Refractivity: 159.035 cm^3
• Polarizability: 64.638985 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C
• Absorption Wavelength: λmax 527 nm
• Fluorescence: λem ≤534 nm in chloroform
• Semiconductor Properties: N-type (mobility=10-5 cm2/V·s)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C36H18N2O4

DETAILS

Sigma Aldrich - 663905

Packaging
500 mg in glass bottle