8,10,23,25-tetraazapentacyclo[24.4.0.02,7.011,16.017,22]triaconta-1(30),2,4,6,11,13,15,17,19,21,26,28-dodecaene-9,24-dithione

• ChemBase ID: 157169
• Molecular Formular: C26H20N4S2
• Molecular Mass: 452.5938
• Monoisotopic Mass: 452.11293866
• SMILES: c1ccc2c(c1)c1ccccc1[nH]c(=S)[nH]c1ccccc1c1ccccc1[nH]c(=S)[nH]2
• Canonical SMILES: S=c1[nH]c2ccccc2c2ccccc2[nH]c(=S)[nH]c2c(c3c([nH]1)cccc3)cccc2
• InChI: InChI=1S/C26H20N4S2/c31-25-27-21-13-5-1-9-17(21)18-10-2-6-14-22(18)28-26(32)30-24-16-8-4-12-20(24)19-11-3-7-15-23(19)29-25/h1-16H,(H2,27,29,31)(H2,28,30,32)
• InChIKey: GVMHPPQEENVYSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8,10,23,25-tetraazapentacyclo[24.4.0.0^2,^7.0^1^1,^1^6.0^1^7,^2^2]triaconta-1(30),2,4,6,11,13,15,17,19,21,26,28-dodecaene-9,24-dithione
• IUPAC Traditional name: 8,10,23,25-tetraazapentacyclo[24.4.0.0^2,^7.0^1^1,^1^6.0^1^7,^2^2]triaconta-1(30),2,4,6,11,13,15,17,19,21,26,28-dodecaene-9,24-dithione
• Synonyms: 9,11,20,22-Tetrahydrotetrabenzo[d.f,k,m][1,3,8,10]tetraazacyclotetradecine-10,21-dithione; Nitrate Ionophore V; 9,11,20,22-四氢四苯并[d.f,k,m][1,3,8,10]四氮杂环十四烷-10,21-二硫酮; 硝酸根离子载体 V

Database IDs

• CAS Number: 221011-41-2
• MDL Number: MFCD11975230
• PubChem SID: 162251306
• PubChem CID: 10837357

CALCULATED PROPERTIES

• Acid pKa: 7.704221
• H Acceptors: 0
• H Donor: 4
• LogD (pH = 5.5): 7.3624325
• LogD (pH = 7.4): 7.1742616
• Log P: 7.3650084
• Molar Refractivity: 146.2438 cm^3
• Polarizability: 56.445187 Å^3
• Polar Surface Area: 48.12 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C26H20N4S2

DETAILS

Sigma Aldrich - 39729

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