8,21,34,47-tetra-tert-butyl-2,15,28,41,53,54,55,56-octaazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene

• ChemBase ID: 150547
• Molecular Formular: C64H58N8
• Molecular Mass: 939.19892
• Monoisotopic Mass: 938.4784439
• SMILES: CC(C)(C)c1ccc2cc3c(cc2c1)/c/1=N/C2=N/C(=N\c4c5c(c(/N=C/6\N=C(/N=c/3\[nH]1)c1c6cc3c(c1)cc(cc3)C(C)(C)C)[nH]4)cc1cc(ccc1c5)C(C)(C)C)/c1c2cc2c(c1)cc(cc2)C(C)(C)C
• Canonical SMILES: CC(c1ccc2c(c1)cc1c(c2)/C/2=N/c3[nH]c(c4c3cc3cc(ccc3c4)C(C)(C)C)/N=C/3\N=C(/N=c/4\[nH]/c(=N\C1=N2)/c1cc2ccc(cc2cc41)C(C)(C)C)c1c3cc2c(c1)ccc(c2)C(C)(C)C)(C)C
• InChI: InChI=1S/C64H58N8/c1-61(2,3)41-17-13-33-25-45-49(29-37(33)21-41)57-65-53(45)70-58-51-31-39-23-43(63(7,8)9)19-15-35(39)27-47(51)55(67-58)72-60-52-32-40-24-44(64(10,11)12)20-16-36(40)28-48(52)56(68-60)71-59-50-30-38-22-42(62(4,5)6)18-14-34(38)26-46(50)54(66-59)69-57/h13-32H,1-12H3,(H2,65,66,67,68,69,70,71,72)
• InChIKey: FZJGGSUDHJDHRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,21,34,47-tetra-tert-butyl-2,15,28,41,53,54,55,56-octaazatridecacyclo[40.10.1.1^3,^1^4.1^1^6,^2^7.1^2^9,^4^0.0^4,^1^3.0^6,^1^1.0^1^7,^2^6.0^1^9,^2^4.0^3^0,^3^9.0^3^2,^3^7.0^4^3,^5^2.0^4^5,^5^0]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
• IUPAC Traditional name: 8,21,34,47-tetra-tert-butyl-2,15,28,41,53,54,55,56-octaazatridecacyclo[40.10.1.1^3,^1^4.1^1^6,^2^7.1^2^9,^4^0.0^4,^1^3.0^6,^1^1.0^1^7,^2^6.0^1^9,^2^4.0^3^0,^3^9.0^3^2,^3^7.0^4^3,^5^2.0^4^5,^5^0]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene
• Synonyms: 2,11,20,29-Tetra-tert-butyl-2,3-naphthalocyanine; 2,11,20,29-四叔丁基-2,3-萘酞菁

Database IDs

• CAS Number: 58687-99-3
• MDL Number: MFCD00192468
• PubChem SID: 162244708
• PubChem CID: 5775554

CALCULATED PROPERTIES

• Acid pKa: 13.792059
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 16.627293
• LogD (pH = 7.4): 16.627295
• Log P: 16.627295
• Molar Refractivity: 296.1958 cm^3
• Polarizability: 121.91647 Å^3
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 784 nm

Safety Information

• German water hazard class: 3

Product Information

• Compostion: Dye content, 97%
• Empirical Formula (Hill Notation): C64H58N8

DETAILS

Sigma Aldrich - 425273

Packaging
500 mg in glass bottle