[(1R,2R,3S,4S,8S,9S,14S,18R,19R)-3,8,19-tris(2-methoxy-2-oxoethyl)-4,9,14,18-tetrakis(3-methoxy-3-oxopropyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltdicarbonitrile

• ChemBase ID: 152667
• Molecular Formular: C54H73CoN6O14
• Molecular Mass: 1089.12242
• Monoisotopic Mass: 1088.45167105
• SMILES: C/C/1=C/2\[C@@]([C@@H](C(=N2)/C=C\2/C([C@@H](C(=N2)/C(=C\2/[C@]([C@H]([C@@H](N2[Co](C#N)C#N)[C@]2([C@@]([C@@H](C1=N2)CCC(=O)OC)(C)CC(=O)OC)C)CC(=O)OC)(C)CCC(=O)OC)/C)CCC(=O)OC)(C)C)CCC(=O)OC)(C)CC(=O)OC
• Canonical SMILES: COC(=O)CC[C@@H]1C2=N[C@@]([C@@]1(C)CC(=O)OC)(C)[C@@H]1N([Co](C#N)C#N)/C(=C(/C)\C3=N/C(=C\C4=N/C(=C\2/C)/[C@@](C)(CC(=O)OC)[C@@H]4CCC(=O)OC)/C([C@@H]3CCC(=O)OC)(C)C)/[C@]([C@H]1CC(=O)OC)(C)CCC(=O)OC
• InChI: InChI=1S/C52H73N4O14.2CN.Co/c1-28-43-31(17-20-37(58)65-10)48(3,4)35(54-43)25-34-30(16-19-36(57)64-9)50(6,26-41(62)69-14)46(53-34)29(2)44-32(18-21-38(59)66-11)51(7,27-42(63)70-15)52(8,56-44)47-33(24-40(61)68-13)49(5,45(28)55-47)23-22-39(60)67-12;2*1-2;/h25,30-33,47H,16-24,26-27H2,1-15H3;;;/q-1;;;+1/t30-,31-,32-,33+,47-,49-,50+,51+,52+;;;/m1.../s1
• InChIKey: CPBDBBXBECBXRW-NTQATXMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,2R,3S,4S,8S,9S,14S,18R,19R)-3,8,19-tris(2-methoxy-2-oxoethyl)-4,9,14,18-tetrakis(3-methoxy-3-oxopropyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^2,^5.1^7,^1^0.1^1^2,^1^5]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltdicarbonitrile
• IUPAC Traditional name: [(1R,2R,3S,4S,8S,9S,14S,18R,19R)-3,8,19-tris(2-methoxy-2-oxoethyl)-4,9,14,18-tetrakis(3-methoxy-3-oxopropyl)-2,3,6,8,13,13,16,18-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^2,^5.1^7,^1^0.1^1^2,^1^5]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobaltdicarbonitrile
• Synonyms: Heptamethyl dicyano cobyrinate; Dicyanocobyrinic acid heptamethyl ester; 七甲基二氰基钴啉酸酯; 二氰基钴啉酸七甲酯

Database IDs

• CAS Number: 36522-80-2
• MDL Number: MFCD00192013
• Beilstein Number: 1207601
• PubChem SID: 24862620; 162246810
• PubChem CID: 16212340

CALCULATED PROPERTIES

• H Acceptors: 13
• H Donor: 0
• LogD (pH = 5.5): -3.4796743
• LogD (pH = 7.4): 1.2194664
• Log P: 2.9038
• Molar Refractivity: 271.2313 cm^3
• Polarizability: 107.87921 Å^3
• Polar Surface Area: 272.0 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 124-125 °C (dec.)

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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0%
• Empirical Formula (Hill Notation): C54H73CoN6O14

DETAILS

Sigma Aldrich - 36615

Other Notes
Stable derivative of cobyrinic acid; used e.g. as catalyst for carbon-skeleton rearrangements 1; Partial ester hydrolysis and prepn. of derivatives2,3,4
Packaging
500 mg in glass bottle