bis(cobalt(2+));methanol;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;acetate;triperchlorate

C41H69Cl3Co2N8O17 — CID 139166139

IUPACbis(cobalt(2+));methanol;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;acetate;triperchlorate
SMILESCC(=O)[O-].CO.CO.CO.[Co+2].[Co+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cc2cc(c1)CNCCN1CCNCc3cccc(c3)CNCCN(CCNC2)CCNCc2cccc(c2)CNCC1
InChIInChI=1S/C36H54N8.C2H4O2.3CH4O.3ClHO4.2Co/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;1-2(3)4;3*1-2;3*2-1(3,4)5;;/h1-9,22-24,37-42H,10-21,25-30H2;1H3,(H,3,4);3*2H,1H3;3*(H,2,3,4,5);;/q;;;;;;;;2*+2/p-4
InChIKeyVAZGRUKENSVVKI-UHFFFAOYSA-J
MW1170.27 g/mol
LogP-14.44
Rot. Bonds

About bis(cobalt(2+));methanol;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;acetate;triperchlorate

bis(cobalt(2+));methanol;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;acetate;triperchlorate (PubChem CID 139166139) has the molecular formula C41H69Cl3Co2N8O17 and a molecular weight of 1170.27 g/mol. Its IUPAC name is bis(cobalt(2+));methanol;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;acetate;triperchlorate.

Molecular Properties

Compound Namebis(cobalt(2+));methanol;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;acetate;triperchlorate
PubChem CID139166139
Molecular FormulaC41H69Cl3Co2N8O17
Molecular Weight1170.27 g/mol
Exact Mass1168.25
IUPAC Namebis(cobalt(2+));methanol;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;acetate;triperchlorate
SMILESCC(=O)[O-].CO.CO.CO.[Co+2].[Co+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cc2cc(c1)CNCCN1CCNCc3cccc(c3)CNCCN(CCNC2)CCNCc2cccc(c2)CNCC1
InChIInChI=1S/C36H54N8.C2H4O2.3CH4O.3ClHO4.2Co/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;1-2(3)4;3*1-2;3*2-1(3,4)5;;/h1-9,22-24,37-42H,10-21,25-30H2;1H3,(H,3,4);3*2H,1H3;3*(H,2,3,4,5);;/q;;;;;;;;2*+2/p-4
InChIKeyVAZGRUKENSVVKI-UHFFFAOYSA-J
XLogP-14.44
TPSA456.20 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001170.27
LogP ≤ 5-14.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Analyze bis(cobalt(2+));methanol;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;acetate;triperchlorate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(cobalt(2+));methanol;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;acetate;triperchlorate?
The IUPAC name of bis(cobalt(2+));methanol;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;acetate;triperchlorate (CID 139166139) is bis(cobalt(2+));methanol;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;acetate;triperchlorate.
What is the SMILES notation for bis(cobalt(2+));methanol;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;acetate;triperchlorate?
The canonical SMILES for bis(cobalt(2+));methanol;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;acetate;triperchlorate is CC(=O)[O-].CO.CO.CO.[Co+2].[Co+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cc2cc(c1)CNCCN1CCNCc3cccc(c3)CNCCN(CCNC2)CCNCc2cccc(c2)CNCC1.
What is the InChIKey of bis(cobalt(2+));methanol;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;acetate;triperchlorate?
The InChIKey is VAZGRUKENSVVKI-UHFFFAOYSA-J. The full InChI is InChI=1S/C36H54N8.C2H4O2.3CH4O.3ClHO4.2Co/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;1-2(3)4;3*1-2;3*2-1(3,4)5;;/h1-9,22-24,37-42H,10-21,25-30H2;1H3,(H,3,4);3*2H,1H3;3*(H,2,3,4,5);;/q;;;;;;;;2*+2/p-4.
What are the key properties of bis(cobalt(2+));methanol;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;acetate;triperchlorate?
bis(cobalt(2+));methanol;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;acetate;triperchlorate has a molecular weight of 1170.27 g/mol, XLogP of -14.44, 0 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cobalt(2+));methanol;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;acetate;triperchlorate is sourced from PubChem (CID 139166139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).