2,2,7,7,12,12,17,17-octamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),3,5,8,10,13,15,18-octaene

• ChemBase ID: 153033
• Molecular Formular: C28H36N4
• Molecular Mass: 428.61224
• Monoisotopic Mass: 428.29399717
• SMILES: CC1(c2ccc([nH]2)C(c2ccc([nH]2)C(c2ccc([nH]2)C(c2ccc1[nH]2)(C)C)(C)C)(C)C)C
• Canonical SMILES: CC1(C)c2ccc([nH]2)C(C)(C)c2ccc([nH]2)C(c2[nH]c(C(c3[nH]c1cc3)(C)C)cc2)(C)C
• InChI: InChI=1S/C28H36N4/c1-25(2)17-9-11-19(29-17)26(3,4)21-13-15-23(31-21)28(7,8)24-16-14-22(32-24)27(5,6)20-12-10-18(25)30-20/h9-16,29-32H,1-8H3
• InChIKey: XZCHDFOYWDLFEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,7,7,12,12,17,17-octamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1(20),3,5,8,10,13,15,18-octaene
• IUPAC Traditional name: meso-octamethylcalix[4]pyrrole
• Synonyms: meso-Octamethylcalix(4)pyrrole; 内消旋-八甲基杯(4)吡咯

Database IDs

• CAS Number: 4475-42-7
• MDL Number: MFCD00208353
• PubChem SID: 162247173; 24880981
• PubChem CID: 634396

CALCULATED PROPERTIES

• Acid pKa: 15.832875
• H Acceptors: 0
• H Donor: 4
• LogD (pH = 5.5): 6.3949866
• LogD (pH = 7.4): 6.3949866
• Log P: 6.3949866
• Molar Refractivity: 175.0764 cm^3
• Polarizability: 51.020885 Å^3
• Polar Surface Area: 63.16 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: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C28H36N4

DETAILS

Sigma Aldrich - 579270

Packaging
1 g in glass bottle