54,54-dichloro-13,26,39,52,53,55,56,57-octaaza-54-stannatetradecacyclo[25.25.3.114,25.140,51.02,11.04,9.012,53.015,24.017,22.028,37.030,35.038,55.041,50.043,48]heptapentaconta-1,3,5,7,9,11,14,16,18,20,22,24,27,29,31,33,35,37,40,42,44,46,48,50-tetracosaene

• ChemBase ID: 138403
• Molecular Formular: C48H30Cl2N8Sn
• Molecular Mass: 908.4124
• Monoisotopic Mass: 908.09924236
• SMILES: c1cc2c(cc3c4n5c(c3c2)Nc2[nH]c(Nc3n(c(Nc6[nH]c(N4)c4c6cc6c(c4)cccc6)c4c3cc3c(c4)cccc3)[Sn]5(Cl)Cl)c3c2cc2c(c3)cccc2)cc1
• Canonical SMILES: Cl[Sn]1(Cl)n2c3Nc4[nH]c(Nc5n1c(Nc1[nH]c(Nc2c2c3cc3c(c2)cccc3)c2c1cc1c(c2)cccc1)c1c5cc2c(c1)cccc2)c1c4cc2c(c1)cccc2
• InChI: InChI=1S/C48H30N8.2ClH.Sn/c1-2-10-26-18-34-33(17-25(26)9-1)41-49-42(34)54-44-37-21-29-13-5-6-14-30(29)22-38(37)46(51-44)56-48-40-24-32-16-8-7-15-31(32)23-39(40)47(52-48)55-45-36-20-28-12-4-3-11-27(28)19-35(36)43(50-45)53-41;;;/h1-24,49,52-56H;2*1H;/q-2;;;+4/p-2
• InChIKey: RVZLULRUNOKZNC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 54,54-dichloro-13,26,39,52,53,55,56,57-octaaza-54-stannatetradecacyclo[25.25.3.1^1^4,^2^5.1^4^0,^5^1.0^2,^1^1.0^4,^9.0^1^2,^5^3.0^1^5,^2^4.0^1^7,^2^2.0^2^8,^3^7.0^3^0,^3^5.0^3^8,^5^5.0^4^1,^5^0.0^4^3,^4^8]heptapentaconta-1,3,5,7,9,11,14,16,18,20,22,24,27,29,31,33,35,37,40,42,44,46,48,50-tetracosaene
• IUPAC Traditional name: 54,54-dichloro-13,26,39,52,53,55,56,57-octaaza-54-stannatetradecacyclo[25.25.3.1^1^4,^2^5.1^4^0,^5^1.0^2,^1^1.0^4,^9.0^1^2,^5^3.0^1^5,^2^4.0^1^7,^2^2.0^2^8,^3^7.0^3^0,^3^5.0^3^8,^5^5.0^4^1,^5^0.0^4^3,^4^8]heptapentaconta-1,3,5,7,9,11,14,16,18,20,22,24,27,29,31,33,35,37,40,42,44,46,48,50-tetracosaene
• Synonyms: Tin(IV) 2,3-naphthalocyanine dichloride; 2,3-萘酞菁二氯化锡(IV)

Database IDs

• CAS Number: 26857-61-4
• PubChem SID: 162232659
• PubChem CID: 71310142

CALCULATED PROPERTIES

• Acid pKa: 13.358141
• H Acceptors: 0
• H Donor: 6
• LogD (pH = 5.5): 7.2554
• LogD (pH = 7.4): 7.2553997
• Log P: 7.2554
• Molar Refractivity: 229.618 cm^3
• Polarizability: 102.00573 Å^3
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 828 nm

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3146
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 26-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3146 6.1/PG 3

Product Information

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C48H24Cl2N8Sn