6,15,24,33-tetraphenoxy-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene

• ChemBase ID: 131511
• Molecular Formular: C56H34N8O4
• Molecular Mass: 882.92036
• Monoisotopic Mass: 882.27030161
• SMILES: c1ccc(cc1)Oc1ccc2c(c1)c1[nH]c2/N=C/2\N=C(/N=c\3/c4cc(ccc4/c(=N/C4=N/C(=N\1)/c1c4cc(cc1)Oc1ccccc1)/[nH]3)Oc1ccccc1)c1c2cc(cc1)Oc1ccccc1
• Canonical SMILES: c1ccc(cc1)Oc1ccc2c(c1)C1=N/C/2=N\c2[nH]c(c3c2cc(cc3)Oc2ccccc2)/N=C/2\N=C(/N=c/3\[nH]/c(=N\1)/c1ccc(cc31)Oc1ccccc1)c1c2cc(cc1)Oc1ccccc1
• InChI: InChI=1S/C56H34N8O4/c1-5-13-33(14-6-1)65-37-21-25-41-45(29-37)53-57-49(41)62-54-47-31-39(67-35-17-9-3-10-18-35)23-27-43(47)51(59-54)64-56-48-32-40(68-36-19-11-4-12-20-36)24-28-44(48)52(60-56)63-55-46-30-38(66-34-15-7-2-8-16-34)22-26-42(46)50(58-55)61-53/h1-32H,(H2,57,58,59,60,61,62,63,64)
• InChIKey: YQCQRPXVCLGQGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,15,24,33-tetraphenoxy-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^3,^1^0.1^1^2,^1^9.1^2^1,^2^8.0^4,^9.0^1^3,^1^8.0^2^2,^2^7.0^3^1,^3^6]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene
• IUPAC Traditional name: 6,15,24,33-tetraphenoxy-2,11,20,29,37,38,39,40-octaazanonacyclo[28.6.1.1^3,^1^0.1^1^2,^1^9.1^2^1,^2^8.0^4,^9.0^1^3,^1^8.0^2^2,^2^7.0^3^1,^3^6]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene
• Synonyms: 2,9,16,23-Tetraphenoxy-29H,31H-phthalocyanine; 2,9,16,23-四苯氧基-29H,31H-酞菁

Database IDs

• CAS Number: 77474-61-4
• MDL Number: MFCD00192494
• PubChem SID: 162225789
• PubChem CID: 25075941

CALCULATED PROPERTIES

• Acid pKa: 14.050455
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 12.490309
• LogD (pH = 7.4): 12.490312
• Log P: 12.490312
• Molar Refractivity: 260.6946 cm^3
• Polarizability: 103.46233 Å^3
• Polar Surface Area: 145.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 195 °C (dec.)(lit.)

Safety Information

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