(43R,44R,45R,50R,51R,52R)-5,12,18,25,31,38,44,51-octabutoxy-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(37),38,40,42(53)-icosaene

• ChemBase ID: 146661
• Molecular Formular: C80H104N8O8
• Molecular Mass: 1305.73056
• Monoisotopic Mass: 1304.79771233
• SMILES: CCCCOc1c2/c/3=N/C4=N/C(=N\c5[nH]c(/N=C/6\N=C(/N=c(/c2c(c2c1CCCC2)OCCCC)\[nH]3)c1c6c(c2c(c1OCCCC)cccc2)OCCCC)c1c5c(c2c(c1OCCCC)cccc2)OCCCC)/[C@H]1[C@H]4[C@@H]([C@H]2[C@H]([C@H]1OCCCC)CCCC2)OCCCC
• Canonical SMILES: CCCCO[C@@H]1[C@@H]2CCCC[C@H]2[C@H]([C@@H]2[C@@H]1/C/1=N/c3[nH]c(c4c3c(OCCCC)c3c(c4OCCCC)cccc3)/N=C/3\N=C(/N=c/4\[nH]/c(=N\C2=N1)/c1c(OCCCC)c2CCCCc2c(c41)OCCCC)c1c3c(OCCCC)c2c(c1OCCCC)cccc2)OCCCC
• InChI: InChI=1S/C80H104N8O8/c1-9-17-41-89-65-49-33-25-26-34-50(49)66(90-42-18-10-2)58-57(65)73-81-74(58)86-76-61-62(70(94-46-22-14-6)54-38-30-29-37-53(54)69(61)93-45-21-13-5)78(83-76)88-80-64-63(71(95-47-23-15-7)55-39-31-32-40-56(55)72(64)96-48-24-16-8)79(84-80)87-77-60-59(75(82-77)85-73)67(91-43-19-11-3)51-35-27-28-36-52(51)68(60)92-44-20-12-4/h25-28,33-36,53-54,61-62,69-70H,9-24,29-32,37-48H2,1-8H3,(H2,81,82,83,84,85,86,87,88)/t53-,54-,61+,62+,69-,70-/m1/s1
• InChIKey: JRDIPNGFGBACGY-UXJCMHLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (43R,44R,45R,50R,51R,52R)-5,12,18,25,31,38,44,51-octabutoxy-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(37),38,40,42(53)-icosaene
• IUPAC Traditional name: (43R,44R,45R,50R,51R,52R)-5,12,18,25,31,38,44,51-octabutoxy-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(37),38,40,42(53)-icosaene
• Synonyms: 5,9,14,18,23,27,32,36-Octabutoxy-2,3-naphthalocyanine; 5,9,14,18,23,27,32,36-八丁氧基-2,3-萘酞菁

Database IDs

• CAS Number: 105528-25-4
• MDL Number: MFCD00192363
• Beilstein Number: 4949121
• PubChem SID: 162240854; 24865783
• PubChem CID: 71311228

CALCULATED PROPERTIES

• Acid pKa: 13.788298
• H Acceptors: 14
• H Donor: 2
• LogD (pH = 5.5): 19.651407
• LogD (pH = 7.4): 19.651419
• Log P: 19.651419
• Molar Refractivity: 384.1458 cm^3
• Polarizability: 153.79979 Å^3
• Polar Surface Area: 182.76 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 867 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C80H90N8O8

DETAILS

Sigma Aldrich - 412074

Packaging
100 mg in glass bottle