zinc;methoxymethanediol;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;zinc

C38H60N8O3Zn2+2 — CID 6394281

IUPACzinc;methoxymethanediol;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;zinc
SMILESCOC(O)O.[Zn+2].[Zn].c1cc2cc(c1)CNCCN1CCNCc3cccc(c3)CNCCN(CCNC2)CCNCc2cccc(c2)CNCC1
InChIInChI=1S/C36H54N8.C2H6O3.2Zn/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;1-5-2(3)4;;/h1-9,22-24,37-42H,10-21,25-30H2;2-4H,1H3;;/q;;;+2
InChIKeyLLUHTXGHTKJSNP-UHFFFAOYSA-N
MW807.73 g/mol
LogP1.15
Rot. Bonds1

About zinc;methoxymethanediol;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;zinc

zinc;methoxymethanediol;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;zinc (PubChem CID 6394281) has the molecular formula C38H60N8O3Zn2+2 and a molecular weight of 807.73 g/mol. Its IUPAC name is zinc;methoxymethanediol;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;zinc.

Molecular Properties

Compound Namezinc;methoxymethanediol;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;zinc
PubChem CID6394281
Molecular FormulaC38H60N8O3Zn2+2
Molecular Weight807.73 g/mol
Exact Mass804.34
IUPAC Namezinc;methoxymethanediol;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;zinc
SMILESCOC(O)O.[Zn+2].[Zn].c1cc2cc(c1)CNCCN1CCNCc3cccc(c3)CNCCN(CCNC2)CCNCc2cccc(c2)CNCC1
InChIInChI=1S/C36H54N8.C2H6O3.2Zn/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;1-5-2(3)4;;/h1-9,22-24,37-42H,10-21,25-30H2;2-4H,1H3;;/q;;;+2
InChIKeyLLUHTXGHTKJSNP-UHFFFAOYSA-N
XLogP1.15
TPSA128.35 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500807.73
LogP ≤ 51.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze zinc;methoxymethanediol;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;zinc with MolForge

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Frequently Asked Questions

What is the IUPAC name of zinc;methoxymethanediol;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;zinc?
The IUPAC name of zinc;methoxymethanediol;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;zinc (CID 6394281) is zinc;methoxymethanediol;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;zinc.
What is the SMILES notation for zinc;methoxymethanediol;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;zinc?
The canonical SMILES for zinc;methoxymethanediol;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;zinc is COC(O)O.[Zn+2].[Zn].c1cc2cc(c1)CNCCN1CCNCc3cccc(c3)CNCCN(CCNC2)CCNCc2cccc(c2)CNCC1.
What is the InChIKey of zinc;methoxymethanediol;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;zinc?
The InChIKey is LLUHTXGHTKJSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N8.C2H6O3.2Zn/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;1-5-2(3)4;;/h1-9,22-24,37-42H,10-21,25-30H2;2-4H,1H3;;/q;;;+2.
What are the key properties of zinc;methoxymethanediol;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;zinc?
zinc;methoxymethanediol;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;zinc has a molecular weight of 807.73 g/mol, XLogP of 1.15, 1 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;methoxymethanediol;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;zinc is sourced from PubChem (CID 6394281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).