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36522-80-2 molecular structure
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[(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 and InChIs

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

Cite this record

CBID:152667 http://www.chembase.cn/molecule-152667.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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[15.2.1.12,5.17,10.112,15]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[15.2.1.12,5.17,10.112,15]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
CAS Number
36522-80-2
MDL Number
MFCD00192013
Beilstein Number
1207601
PubChem SID
24862620
162246810
PubChem CID
16212340

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
36615 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212340 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 13  H Donor
LogD (pH = 5.5) -3.4796743  LogD (pH = 7.4) 1.2194664 
Log P 2.9038  Molar Refractivity 271.2313 cm3
Polarizability 107.87921 Å3 Polar Surface Area 272.0 Å2
Rotatable Bonds 26  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
124-125 °C (dec.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95.0% expand Show data source
Empirical Formula (Hill Notation)
C54H73CoN6O14 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 36615 external link
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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