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-1,3,5,7,9,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene

• ChemBase ID: 180013
• Molecular Formular: C32H18N8
• Molecular Mass: 514.53892
• Monoisotopic Mass: 514.16544262
• SMILES: c1ccc2c(c1)C1=N/C/2=N\c2[nH]c(c3c2cccc3)NC2=N/C(=N\C3=N/C(=N\1)/c1ccccc31)/c1c2cccc1
• Canonical SMILES: c1ccc2c(c1)/C/1=N/C3=N/C(=N\C4=N/C(=N\c5[nH]c(NC2=N1)c1ccccc51)/c1c4cccc1)/c1c3cccc1
• InChI: InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)
• InChIKey: IEQIEDJGQAUEQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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-1,3,5,7,9,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
• IUPAC Traditional name: 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-1,3,5,7,9,12(39),13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
• Synonyms: 29H,31H-Phthalocyanine

Database IDs

• CAS Number: 574-93-6
• PubChem SID: 164235923
• PubChem CID: 5282330

CALCULATED PROPERTIES

• Acid pKa: 9.548354
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 6.71403
• LogD (pH = 7.4): 6.7115912
• Log P: 6.714291
• Molar Refractivity: 156.1674 cm^3
• Polarizability: 62.188797 Å^3
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false