9,18,27,36,37,39,40,41-octaaza-38-stannadecacyclo[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-hexadecaen-38-one

• ChemBase ID: 144648
• Molecular Formular: C32H22N8OSn
• Molecular Mass: 653.27108
• Monoisotopic Mass: 654.09385136
• SMILES: c1cc2c3n4c(c2cc1)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5cccc3)c3c2cccc3)[Sn]4=O)c2c1cccc2
• Canonical SMILES: O=[Sn]1n2c3Nc4[nH]c(Nc5n1c(Nc1[nH]c(Nc2c2c3cccc2)c2c1cccc2)c1c5cccc1)c1c4cccc1
• InChI: InChI=1S/C32H22N8.O.Sn/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;;/h1-16,33,36-40H;;/q-2;;+2
• InChIKey: ORGUYLFRARAGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9,18,27,36,37,39,40,41-octaaza-38-stannadecacyclo[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-hexadecaen-38-one
• IUPAC Traditional name: 9,18,27,36,37,39,40,41-octaaza-38-stannadecacyclo[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-hexadecaen-38-one
• Synonyms: Tin(IV) phthalocyanine oxide; 氧化锡(IV)酞菁

Database IDs

• CAS Number: 57156-42-0
• MDL Number: MFCD00145326
• PubChem SID: 24879536; 162238860
• PubChem CID: 71311111

CALCULATED PROPERTIES

• Acid pKa: 11.337125
• H Acceptors: 1
• H Donor: 6
• LogD (pH = 5.5): 6.7417994
• LogD (pH = 7.4): 6.741756
• Log P: 6.7418
• Molar Refractivity: 149.5749 cm^3
• Polarizability: 68.06943 Å^3
• Polar Surface Area: 121.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 352 °C (dec.)(lit.)
• Absorption Wavelength: λmax 693 nm in toluene

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 90%
• Empirical Formula (Hill Notation): C32H16N8OSn

DETAILS

Sigma Aldrich - 556246

Packaging
1 g in glass bottle