carbonic acid;cobalt;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;dihydrate

C37H60Co2N8O5 — CID 6394277

IUPACcarbonic acid;cobalt;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;dihydrate
SMILESO.O.O=C(O)O.[Co].[Co].c1cc2cc(c1)CNCCN1CCNCc3cccc(c3)CNCCN(CCNC2)CCNCc2cccc(c2)CNCC1
InChIInChI=1S/C36H54N8.CH2O3.2Co.2H2O/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;(H2,2,3,4);;;2*1H2
InChIKeyZXMNKEFKMJDRCI-UHFFFAOYSA-N
MW814.80 g/mol
LogP0.82
Rot. Bonds

About carbonic acid;cobalt;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;dihydrate

carbonic acid;cobalt;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;dihydrate (PubChem CID 6394277) has the molecular formula C37H60Co2N8O5 and a molecular weight of 814.80 g/mol. Its IUPAC name is carbonic acid;cobalt;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;dihydrate.

Molecular Properties

Compound Namecarbonic acid;cobalt;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;dihydrate
PubChem CID6394277
Molecular FormulaC37H60Co2N8O5
Molecular Weight814.80 g/mol
Exact Mass814.34
IUPAC Namecarbonic acid;cobalt;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;dihydrate
SMILESO.O.O=C(O)O.[Co].[Co].c1cc2cc(c1)CNCCN1CCNCc3cccc(c3)CNCCN(CCNC2)CCNCc2cccc(c2)CNCC1
InChIInChI=1S/C36H54N8.CH2O3.2Co.2H2O/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;(H2,2,3,4);;;2*1H2
InChIKeyZXMNKEFKMJDRCI-UHFFFAOYSA-N
XLogP0.82
TPSA199.19 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.80
LogP ≤ 50.82
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze carbonic acid;cobalt;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;dihydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbonic acid;cobalt;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;dihydrate?
The IUPAC name of carbonic acid;cobalt;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;dihydrate (CID 6394277) is carbonic acid;cobalt;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;dihydrate.
What is the SMILES notation for carbonic acid;cobalt;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;dihydrate?
The canonical SMILES for carbonic acid;cobalt;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;dihydrate is O.O.O=C(O)O.[Co].[Co].c1cc2cc(c1)CNCCN1CCNCc3cccc(c3)CNCCN(CCNC2)CCNCc2cccc(c2)CNCC1.
What is the InChIKey of carbonic acid;cobalt;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;dihydrate?
The InChIKey is ZXMNKEFKMJDRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N8.CH2O3.2Co.2H2O/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;(H2,2,3,4);;;2*1H2.
What are the key properties of carbonic acid;cobalt;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;dihydrate?
carbonic acid;cobalt;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;dihydrate has a molecular weight of 814.80 g/mol, XLogP of 0.82, 0 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;cobalt;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;dihydrate is sourced from PubChem (CID 6394277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).