cobalt;methanetriol;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene

C37H58Co2N8O3 — CID 6394278

IUPACcobalt;methanetriol;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene
SMILESOC(O)O.[Co].[Co].c1cc2cc(c1)CNCCN1CCNCc3cccc(c3)CNCCN(CCNC2)CCNCc2cccc(c2)CNCC1
InChIInChI=1S/C36H54N8.CH4O3.2Co/c1-4-31-22-32(5-1)26-38-11-17-44-19-13-40-28-34-7-2-6-33(23-34)27-39-12-18-43(16-10-37-25-31)20-14-41-29-35-8-3-9-36(24-35)30-42-15-21-44;2-1(3)4;;/h1-9,22-24,37-42H,10-21,25-30H2;1-4H;;
InChIKeyIVICHSNSASFKFQ-UHFFFAOYSA-N
MW780.79 g/mol
LogP0.50
Rot. Bonds

About cobalt;methanetriol;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene

cobalt;methanetriol;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene (PubChem CID 6394278) has the molecular formula C37H58Co2N8O3 and a molecular weight of 780.79 g/mol. Its IUPAC name is cobalt;methanetriol;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene.

Molecular Properties

Compound Namecobalt;methanetriol;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene
PubChem CID6394278
Molecular FormulaC37H58Co2N8O3
Molecular Weight780.79 g/mol
Exact Mass780.33
IUPAC Namecobalt;methanetriol;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene
SMILESOC(O)O.[Co].[Co].c1cc2cc(c1)CNCCN1CCNCc3cccc(c3)CNCCN(CCNC2)CCNCc2cccc(c2)CNCC1
InChIInChI=1S/C36H54N8.CH4O3.2Co/c1-4-31-22-32(5-1)26-38-11-17-44-19-13-40-28-34-7-2-6-33(23-34)27-39-12-18-43(16-10-37-25-31)20-14-41-29-35-8-3-9-36(24-35)30-42-15-21-44;2-1(3)4;;/h1-9,22-24,37-42H,10-21,25-30H2;1-4H;;
InChIKeyIVICHSNSASFKFQ-UHFFFAOYSA-N
XLogP0.50
TPSA139.35 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.79
LogP ≤ 50.50
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze cobalt;methanetriol;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of cobalt;methanetriol;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene?
The IUPAC name of cobalt;methanetriol;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene (CID 6394278) is cobalt;methanetriol;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene.
What is the SMILES notation for cobalt;methanetriol;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene?
The canonical SMILES for cobalt;methanetriol;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene is OC(O)O.[Co].[Co].c1cc2cc(c1)CNCCN1CCNCc3cccc(c3)CNCCN(CCNC2)CCNCc2cccc(c2)CNCC1.
What is the InChIKey of cobalt;methanetriol;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene?
The InChIKey is IVICHSNSASFKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N8.CH4O3.2Co/c1-4-31-22-32(5-1)26-38-11-17-44-19-13-40-28-34-7-2-6-33(23-34)27-39-12-18-43(16-10-37-25-31)20-14-41-29-35-8-3-9-36(24-35)30-42-15-21-44;2-1(3)4;;/h1-9,22-24,37-42H,10-21,25-30H2;1-4H;;.
What are the key properties of cobalt;methanetriol;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene?
cobalt;methanetriol;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene has a molecular weight of 780.79 g/mol, XLogP of 0.50, 0 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;methanetriol;1,4,12,15,18,26,31,39-octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene is sourced from PubChem (CID 6394278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).