(4S,9S)-14,16,22,24-tetra-tert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.04,9.012,17]pentacosa-1(21),2,10,12,14,16,22,24-octaene

• ChemBase ID: 150048
• Molecular Formular: C36H52AlClN2O2
• Molecular Mass: 607.244818
• Monoisotopic Mass: 606.35327022
• SMILES: CC(c1cc(c2c(c1)/C=N\[C@@H]1[C@@H](/N=C\c3c(c(cc(c3)C(C)(C)C)C(C)(C)C)O[Al](O2)Cl)CCCC1)C(C)(C)C)(C)C
• Canonical SMILES: Cl[Al]1Oc2c(/C=N\[C@@H]3[C@@H](/N=C\c4c(O1)c(cc(c4)C(C)(C)C)C(C)(C)C)CCCC3)cc(cc2C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C36H54N2O2.Al.ClH/c1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;/h17-22,29-30,39-40H,13-16H2,1-12H3;;1H/q;+3;/p-3/t29-,30-;;/m0../s1
• InChIKey: KGVBCKDZFMLRMA-ARDORAJISA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,9S)-14,16,22,24-tetra-tert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.0^4,^9.0^1^2,^1^7]pentacosa-1(21),2,10,12,14,16,22,24-octaene
• IUPAC Traditional name: (4S,9S)-14,16,22,24-tetra-tert-butyl-19-chloro-18,20-dioxa-3,10-diaza-19-aluminatetracyclo[19.4.0.0^4,^9.0^1^2,^1^7]pentacosa-1(21),2,10,12,14,16,22,24-octaene
• Synonyms: (S,S)-N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminoaluminum(III) chloride; (S,S)-N,N′-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminoaluminum chloride; (S,S)-N,N′-双(3,5-二-叔丁基亚水杨基)-1,2-环己二胺氯化铝(III); (S,S)-N,N′-双(3,5-二-叔丁基亚水杨基)-1,2-环己二胺氯化铝

Database IDs

• CAS Number: 307926-51-8
• MDL Number: MFCD02684548
• PubChem SID: 24877851; 162244210
• PubChem CID: 16717645

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 11.396752
• LogD (pH = 7.4): 11.89721
• Log P: 11.9087
• Molar Refractivity: 175.6389 cm^3
• Polarizability: 69.49062 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >350 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C36H52AlClN2O2

DETAILS

Sigma Aldrich - 531979

Packaging
1 g in glass bottle
Legal Information
Sold under license from Shasun Chemicals and Drugs Limited.