4,13,22,31-tetranitro-9,18,27,36,37,39,40,41-octaaza-38-zincadecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene

• ChemBase ID: 144642
• Molecular Formular: C32H18N12O8Zn
• Molecular Mass: 763.94092
• Monoisotopic Mass: 762.0661976
• SMILES: c1cc2c(cc1[N+](=O)[O-])c1Nc3[nH]c(Nc4c5ccc(cc5c5n4[Zn]n1c2Nc1[nH]c(N5)c2c1cc(cc2)[N+](=O)[O-])[N+](=O)[O-])c1c3ccc(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c1Nc3[nH]c(c4c3ccc(c4)[N+](=O)[O-])Nc3n4[Zn]n1c2Nc1[nH]c(c2c1cc(cc2)[N+](=O)[O-])Nc4c1c3ccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C32H18N12O8.Zn/c45-41(46)13-1-5-17-21(9-13)29-33-25(17)37-30-22-10-14(42(47)48)2-6-18(22)27(34-30)39-32-24-12-16(44(51)52)4-8-20(24)28(36-32)40-31-23-11-15(43(49)50)3-7-19(23)26(35-31)38-29;/h1-12,33,36-40H;/q-2;+2
• InChIKey: ACXCWUPLKFPIAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,13,22,31-tetranitro-9,18,27,36,37,39,40,41-octaaza-38-zincadecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene
• IUPAC Traditional name: 4,13,22,31-tetranitro-9,18,27,36,37,39,40,41-octaaza-38-zincadecacyclo[17.17.3.1^1^0,^1^7.1^2^8,^3^5.0^2,^7.0^8,^3^7.0^1^1,^1^6.0^2^0,^2^5.0^2^6,^3^9.0^2^9,^3^4]hentetraconta-1,3,5,7,10,12,14,16,19,21,23,25,28,30,32,34-hexadecaene
• Synonyms: Zinc(II) tetranitrophthalocyanine; 四硝基酞菁锌(II)

Database IDs

• CAS Number: 100043-01-4
• PubChem SID: 24879028; 162238854
• PubChem CID: 71311108

CALCULATED PROPERTIES

• Acid pKa: 12.146806
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 6.542
• LogD (pH = 7.4): 6.541993
• Log P: 6.542
• Molar Refractivity: 180.8434 cm^3
• Polarizability: 73.82112 Å^3
• Polar Surface Area: 287.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 239 °C (dec.)(lit.)
• Absorption Wavelength: λmax 642 nm in acetone

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C32H12N12O8Zn

DETAILS

Sigma Aldrich - 548324

Packaging
1 g in glass bottle