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-1,3,5,7,9,12,14,16,18,21,23,25,27,29,31,33,35-heptadecaene

• ChemBase ID: 134548
• Molecular Formular: C32H22N8
• Molecular Mass: 518.57068
• Monoisotopic Mass: 518.19674274
• SMILES: c1cc2c3Nc4[nH]c(Nc5[nH]c(/N=c/6\[nH]/c(=N\c(c2cc1)[nH]3)/c1c6cccc1)c1c5cccc1)c1c4cccc1
• Canonical SMILES: c1ccc2c(c1)c1[nH]c2Nc2[nH]c(c3c2cccc3)/N=c/2\[nH]/c(=N\c3[nH]c(N1)c1ccccc31)/c1c2cccc1
• InChI: InChI=1S/C32H22N8/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/h1-16,33-35,37-38H,(H,36,39,40)
• InChIKey: WWAHFHFLCAILEI-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-1,3,5,7,9,12,14,16,18,21,23,25,27,29,31,33,35-heptadecaene
• 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-1,3,5,7,9,12,14,16,18,21,23,25,27,29,31,33,35-heptadecaene
• Synonyms: 29H,31H-Phthalocyanine; Phthalocyanine; 29H,31H-酞菁; 酞青

Database IDs

• CAS Number: 574-93-6
• EC Number: 209-378-3
• MDL Number: MFCD00005085
• Beilstein Number: 378323
• PubChem SID: 24855262; 162228824
• PubChem CID: 53762919

CALCULATED PROPERTIES

• Acid pKa: -1.1434487
• H Acceptors: 5
• H Donor: 6
• LogD (pH = 5.5): 3.3991108
• LogD (pH = 7.4): 5.1731114
• Log P: 6.3233414
• Molar Refractivity: 156.8672 cm^3
• Polarizability: 61.92449 Å^3
• Polar Surface Area: 108.18 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C (dec.)(lit.)
• Absorption Wavelength: λmax 698 nm; λmax 699 nm
• Fluorescence: λex 350 nm; λem 700 nm in 0.1 M citrate pH 2.0

Safety Information

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

Product Information

• Purity: 98%
• Grade: for fluorescence
• Compostion: Dye content, ~99%
• Empirical Formula (Hill Notation): C32H18N8

DETAILS

Sigma Aldrich - 253103

Application
Suitable as laser dye
Packaging
1 g in glass bottle
5 g in poly bottle