3,6,12,15,21,24,30,33-octabutoxy-38-[(triethylsilyl)oxy]-9,18,27,36,37,39,40,41-octaaza-38-aluminadecacyclo[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: 138128
• Molecular Formular: C70H101AlN8O9Si
• Molecular Mass: 1253.666178
• Monoisotopic Mass: 1252.72761701
• SMILES: CCCCOc1c2c3n4c(c2c(cc1)OCCCC)Nc1[nH]c(Nc2n(c(Nc5[nH]c(N3)c3c5c(ccc3OCCCC)OCCCC)c3c2c(ccc3OCCCC)OCCCC)[Al]4O[Si](CC)(CC)CC)c2c1c(ccc2OCCCC)OCCCC
• Canonical SMILES: CC[Si](O[Al]1n2c3Nc4[nH]c(Nc5n1c(Nc1[nH]c(Nc2c2c3c(OCCCC)ccc2OCCCC)c2c1c(OCCCC)ccc2OCCCC)c1c5c(OCCCC)ccc1OCCCC)c1c4c(OCCCC)ccc1OCCCC)(CC)CC
• InChI: InChI=1S/C64H86N8O8.C6H15OSi.Al/c1-9-17-33-73-41-25-26-42(74-34-18-10-2)50-49(41)57-65-58(50)70-60-53-45(77-37-21-13-5)29-30-46(78-38-22-14-6)54(53)62(67-60)72-64-56-48(80-40-24-16-8)32-31-47(79-39-23-15-7)55(56)63(68-64)71-61-52-44(76-36-20-12-4)28-27-43(75-35-19-11-3)51(52)59(66-61)69-57;1-4-8(7,5-2)6-3;/h25-32,65,68-72H,9-24,33-40H2,1-8H3;4-6H2,1-3H3;/q-2;-1;+3
• InChIKey: ASQADDPUTARNCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,12,15,21,24,30,33-octabutoxy-38-[(triethylsilyl)oxy]-9,18,27,36,37,39,40,41-octaaza-38-aluminadecacyclo[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: 3,6,12,15,21,24,30,33-octabutoxy-38-[(triethylsilyl)oxy]-9,18,27,36,37,39,40,41-octaaza-38-aluminadecacyclo[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: Aluminum 1,4,8,11,15,18,22,25-octabutoxy-29H,31H-phthalocyanine triethylsiloxide; 1,4,8,11,15,18,22,25-八丁氧基-29H,31H-酞菁三乙基硅氧化铝

Database IDs

• CAS Number: 129707-63-7
• MDL Number: MFCD00191716
• PubChem SID: 24864105; 162232386
• PubChem CID: 71310108

CALCULATED PROPERTIES

• Acid pKa: 14.131938
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): 17.9366
• LogD (pH = 7.4): 17.9366
• Log P: 17.9366
• Molar Refractivity: 347.0919 cm^3
• Polarizability: 144.55713 Å^3
• Polar Surface Area: 187.67 Å^2
• Rotatable Bonds: 37
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 100 °C (dec.)(lit.)
• Absorption Wavelength: λmax 766 nm

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): C70H95AlN8O9Si