2,7,12,17-tetrakis(4-chlorophenyl)-21,23,24,25-tetraaza-22-aluminahexacyclo[9.9.3.13,6.113,16.08,23.018,21]pentacosa-1(20),4,8,10,14,18-hexaen-22-ylium tetrakis(methanidylidyneoxidanium) bis(oxolane) λ?1-cobaltuide

• ChemBase ID: 135606
• Molecular Formular: C56H51AlCl4CoN4O6
• Molecular Mass: 1103.754078
• Monoisotopic Mass: 1101.17100472
• SMILES: [C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].c1c(ccc(c1)Cl)C1C2NC(C(c3n4c(C(C5NC(C(c6n(c1cc6)[AlH+]4)c1ccc(cc1)Cl)C=C5)c1ccc(cc1)Cl)cc3)c1ccc(cc1)Cl)C=C2.C1COCC1.C1COCC1.[Co-]
• Canonical SMILES: C1CCCO1.C1CCCO1.Clc1ccc(cc1)C1C2C=CC(N2)C(c2ccc(cc2)Cl)c2n3[AlH+]n4c1ccc4C(C1C=CC(C(c3cc2)c2ccc(cc2)Cl)N1)c1ccc(cc1)Cl.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Co-]
• InChI: InChI=1S/C44H34Cl4N4.2C4H8O.4CO.Al.Co/c45-29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(46)12-4-26)37-21-23-39(51-37)44(28-7-15-32(48)16-8-28)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(47)14-6-27;2*1-2-4-5-3-1;4*1-2;;/h1-24,33,35,38,40-44,49,52H;2*1-4H2;;;;;;/q-2;;;;;;;+3;-1
• InChIKey: URVVZSIVBNEYHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7,12,17-tetrakis(4-chlorophenyl)-21,23,24,25-tetraaza-22-aluminahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),4,8,10,14,18-hexaen-22-ylium tetrakis(methanidylidyneoxidanium) bis(oxolane) λ?^1-cobaltuide
• IUPAC Traditional name: 2,7,12,17-tetrakis(4-chlorophenyl)-21,23,24,25-tetraaza-22-aluminahexacyclo[9.9.3.1^3,^6.1^1^3,^1^6.0^8,^2^3.0^1^8,^2^1]pentacosa-1(20),4,8,10,14,18-hexaen-22-ylium tetrakis(carbon monoxide) bis(tetrahydrofuran) λ?^1-cobaltuide
• Synonyms: Tetrakis-5,10,15,20-(4-chlorophenyl)-21H, 23H-porphinato-bis-tetrahydrofuran aluminum tetracarbonylcobaltate; Aluminum tetrakis-(4-chlorophenyl)porphine bis-tetrahydrofuran tetracarbonylcobaltate; 四-5,10,15,20-(4-氯苯基)-21H, 23H-卟吩-双四氢呋喃四羰基钴酸铝; 四(4-氯苯基)卟吩双四氢呋喃四羰基钴酸铝

Database IDs

• MDL Number: MFCD09750452
• PubChem SID: 162229880
• PubChem CID: 71309331

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.690029
• LogD (pH = 7.4): 4.942756
• Log P: 10.867
• Molar Refractivity: 218.0766 cm^3
• Polarizability: 84.7109 Å^3
• Polar Surface Area: 33.92 Å^2
• Rotatable Bonds: 4
• 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: 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

• Linear Formula: [C44H24AlCl4N4 · 2C4H80] [CO(CO)4]

DETAILS

Sigma Aldrich - 681474

Application
Catalyst employed in the ring expansion of epoxides to succinic anhydrides by double carbonylation.1