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

• ChemBase ID: 137702
• Molecular Formular: C56H38N8O4
• Molecular Mass: 886.95212
• Monoisotopic Mass: 886.30160174
• SMILES: c1ccc(cc1)Oc1ccc2c(c1)c1[nH]c2Nc2[nH]c(Nc3c4cc(ccc4c([nH]3)/N=c/3\[nH]/c(=N\1)/c1c3cc(cc1)Oc1ccccc1)Oc1ccccc1)c1c2cc(cc1)Oc1ccccc1
• Canonical SMILES: c1ccc(cc1)Oc1ccc2c(c1)c1[nH]c2Nc2[nH]c(c3c2cc(cc3)Oc2ccccc2)/N=c/2\[nH]/c(=N\c3[nH]c(N1)c1ccc(cc31)Oc1ccccc1)/c1c2cc(cc1)Oc1ccccc1
• InChI: InChI=1S/C56H38N8O4/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/h1-32,57-59,61-62H,(H,60,63,64)
• InChIKey: DSFWYXYUUNQSQQ-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-1,3,5,7,9,12,14,16,18,21,23,25,27,29,31,33,35-heptadecaene
• 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-1,3,5,7,9,12,14,16,18,21,23,25,27,29,31,33,35-heptadecaene
• 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: 162231964; 24866209
• PubChem CID: 71310071

CALCULATED PROPERTIES

• Acid pKa: -3.7073174
• H Acceptors: 5
• H Donor: 6
• LogD (pH = 5.5): 9.426347
• LogD (pH = 7.4): 11.181517
• Log P: 12.32449
• Molar Refractivity: 261.8304 cm^3
• Polarizability: 103.2259 Å^3
• Polar Surface Area: 145.1 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 195 °C (dec.)(lit.)
• Absorption Wavelength: λmax 668 nm; λmax 703 nm (2nd)

Safety Information

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

Product Information

• Compostion: Dye content, 98%
• Empirical Formula (Hill Notation): C56H34N8O4