3,16,29,42-tetraphenyl-53,55,56,57-tetraaza-54-aluminatetradecacyclo[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-tetracosaen-54-ol

• ChemBase ID: 146339
• Molecular Formular: C76H51AlN4O
• Molecular Mass: 1063.225878
• Monoisotopic Mass: 1062.3878259
• SMILES: c1ccc(cc1)c1c2ccccc2cc2c1c1Cc3[nH]c(Cc4c5cc6ccccc6c(c5c5n4[Al](n1c2Cc1[nH]c(C5)c2c1c(c1ccccc1c2)c1ccccc1)O)c1ccccc1)c1c3cc2ccccc2c1c1ccccc1
• Canonical SMILES: O[Al]1n2c3Cc4[nH]c(Cc5n1c(Cc1[nH]c(Cc2c2c3cc3c(c2c2ccccc2)cccc3)c2c1c(c1ccccc1)c1c(c2)cccc1)c1c5c(c2ccccc2)c2c(c1)cccc2)c1c4c(c2ccccc2)c2c(c1)cccc2
• InChI: InChI=1S/C76H50N4.Al.H2O/c1-5-21-45(22-6-1)69-53-33-17-13-29-49(53)37-57-61-42-66-75-59(39-51-31-15-19-35-55(51)71(75)47-25-9-3-10-26-47)63(79-66)44-68-76-60(40-52-32-16-20-36-56(52)72(76)48-27-11-4-12-28-48)64(80-68)43-67-74-58(62(78-67)41-65(77-61)73(57)69)38-50-30-14-18-34-54(50)70(74)46-23-7-2-8-24-46;;/h1-40,77,80H,41-44H2;;1H2/q-2;+3;/p-1
• InChIKey: UQCLBLDALSVRLL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,16,29,42-tetraphenyl-53,55,56,57-tetraaza-54-aluminatetradecacyclo[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-tetracosaen-54-ol
• IUPAC Traditional name: 3,16,29,42-tetraphenyl-53,55,56,57-tetraaza-54-aluminatetradecacyclo[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-tetracosaen-54-ol
• Synonyms: Aluminum 5,14,23,32-tetraphenyl-2,3-naphthalocyanine hydroxide; 5,14,23,32-四苯基-2,3-萘酞菁氢氧化铝

Database IDs

• CAS Number: 132403-09-9
• PubChem SID: 162240537
• PubChem CID: 71311213

CALCULATED PROPERTIES

• Acid pKa: 14.58598
• H Acceptors: 1
• H Donor: 3
• LogD (pH = 5.5): 15.147
• LogD (pH = 7.4): 15.147
• Log P: 15.147
• Molar Refractivity: 333.994 cm^3
• Polarizability: 144.10127 Å^3
• Polar Surface Area: 61.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Compostion: Dye content, 85%
• Empirical Formula (Hill Notation): C72H43AlN8O