6,9,12,33,36,39-hexaoxaoctacyclo[42.3.1.05,47.013,22.016,21.023,32.024,29.040,45]octatetraconta-1(47),2,4,13(22),14,16,18,20,23(32),24,26,28,30,40,42,44-hexadecaene-46,48-dione

• ChemBase ID: 157341
• Molecular Formular: C42H34O8
• Molecular Mass: 666.71456
• Monoisotopic Mass: 666.22536805
• SMILES: c1ccc2c(c1)ccc1c2c2c3ccccc3ccc2OCCOCCOc2cccc3c2C(=O)c2c(cccc2OCCOCCO1)C3=O
• Canonical SMILES: O=C1c2c3OCCOCCOc4ccc5c(c4c4c(OCCOCCOc6c1c(C(=O)c2ccc3)ccc6)ccc1c4cccc1)cccc5
• InChI: InChI=1S/C42H34O8/c43-41-31-11-5-13-33-39(31)42(44)40-32(41)12-6-14-34(40)48-24-20-46-22-26-50-36-18-16-28-8-2-4-10-30(28)38(36)37-29-9-3-1-7-27(29)15-17-35(37)49-25-21-45-19-23-47-33/h1-18H,19-26H2
• InChIKey: BTGQLABSOYZCLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,9,12,33,36,39-hexaoxaoctacyclo[42.3.1.0^5,^4^7.0^1^3,^2^2.0^1^6,^2^1.0^2^3,^3^2.0^2^4,^2^9.0^4^0,^4^5]octatetraconta-1(47),2,4,13(22),14,16,18,20,23(32),24,26,28,30,40,42,44-hexadecaene-46,48-dione
• IUPAC Traditional name: 6,9,12,33,36,39-hexaoxaoctacyclo[42.3.1.0^5,^4^7.0^1^3,^2^2.0^1^6,^2^1.0^2^3,^3^2.0^2^4,^2^9.0^4^0,^4^5]octatetraconta-1(47),2,4,13(22),14,16,18,20,23(32),24,26,28,30,40,42,44-hexadecaene-46,48-dione
• Synonyms: 2,5,8,10,13,16-Hexaoxa-1(1,8)-anthraquinona-9(2,2′)-1,1′-binaphthalinacyclohexadecaphane; Anthrachinono[1,9a,9,8a,8-stuv]-dinaphtho[2,1-h:1′,2′-j]-1,4,7,12,15,18-hexaoxacyclotricosene; Rubidium Ionophore I; 2,5,8,10,13,16-六氧杂-1(1,8)-蒽醌-9(2,2′)-1,1′-二萘环十六芳烷; 蒽醌[1,9a,9,8a,8-stuv]-二萘并[2,1-h:1′,2′-j]-1,4,7,12,15,18-六氧杂环二十三烯; 铷离子载体 I

Database IDs

• CAS Number: 721924-26-1
• MDL Number: MFCD09971794
• PubChem SID: 162251478
• PubChem CID: 44176224

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 7.4504447
• LogD (pH = 7.4): 7.4504447
• Log P: 7.4504447
• Molar Refractivity: 189.2474 cm^3
• Polarizability: 77.01734 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C42H34O8

DETAILS

Sigma Aldrich - 56907

General description
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Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH