4,9,13,18,23,27,31,36,37,39,40,41-dodecaaza-38-cupradecacyclo[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: 151472
• Molecular Formular: C28H18CuN12
• Molecular Mass: 586.06892
• Monoisotopic Mass: 585.10733614
• SMILES: c1cncc2c1c1Nc3[nH]c(Nc4c5ccncc5c5n4[Cu]n1c2Nc1[nH]c(N5)c2c1cncc2)c1c3ccnc1
• Canonical SMILES: n1ccc2c(c1)c1[nH]c2Nc2n3[Cu]n4c(N1)c1ccncc1c4Nc1[nH]c(Nc3c3c2ccnc3)c2c1ccnc2
• InChI: InChI=1S/C28H18N12.Cu/c1-5-29-9-17-13(1)21-33-22-14-2-6-31-11-19(14)27(35-22)40-28-20-12-32-8-4-16(20)24(39-28)38-26-18-10-30-7-3-15(18)23(37-26)36-25(17)34-21;/h1-12,33-34,36,38-40H;/q-2;+2
• InChIKey: XDEBOZVYRVGGAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,9,13,18,23,27,31,36,37,39,40,41-dodecaaza-38-cupradecacyclo[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: 4,9,13,18,23,27,31,36,37,39,40,41-dodecaaza-38-cupradecacyclo[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: Copper(II) 4,4′,4′′,4′′′-tetraaza-29H,31H-phthalocyanine; 4,4′,4′′,4′′′-四氮杂-29H,31H-酞菁铜(II)

Database IDs

• CAS Number: 15275-52-2
• MDL Number: MFCD00013466
• PubChem SID: 162245625; 24858781
• PubChem CID: 71311517

CALCULATED PROPERTIES

• Acid pKa: 13.589944
• H Acceptors: 4
• H Donor: 6
• LogD (pH = 5.5): 1.7089264
• LogD (pH = 7.4): 1.779083
• Log P: 1.78
• Molar Refractivity: 142.917 cm^3
• Polarizability: 62.586067 Å^3
• Polar Surface Area: 156.16 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

• Empirical Formula (Hill Notation): C28H12CuN12

DETAILS

Sigma Aldrich - 310204

Packaging
1 g in glass bottle