carbonic acid;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

C37H56N8O3Zn2 — CID 6394282

IUPACcarbonic acid;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
SMILESO=C(O)O.[Zn].[Zn].c1cc2cc(c1)CNCCN1CCNCc3cccc(c3)CNCCN(CCNC2)CCNCc2cccc(c2)CNCC1
InChIInChI=1S/C36H54N8.CH2O3.2Zn/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;2-1(3)4;;/h1-9,22-24,37-42H,10-21,25-30H2;(H2,2,3,4);;
InChIKeyHTYMIDZQAFOMEZ-UHFFFAOYSA-N
MW791.69 g/mol
LogP2.47
Rot. Bonds

About carbonic acid;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

carbonic acid;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 6394282) has the molecular formula C37H56N8O3Zn2 and a molecular weight of 791.69 g/mol. Its IUPAC name is carbonic acid;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 Namecarbonic acid;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 CID6394282
Molecular FormulaC37H56N8O3Zn2
Molecular Weight791.69 g/mol
Exact Mass788.31
IUPAC Namecarbonic acid;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
SMILESO=C(O)O.[Zn].[Zn].c1cc2cc(c1)CNCCN1CCNCc3cccc(c3)CNCCN(CCNC2)CCNCc2cccc(c2)CNCC1
InChIInChI=1S/C36H54N8.CH2O3.2Zn/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;2-1(3)4;;/h1-9,22-24,37-42H,10-21,25-30H2;(H2,2,3,4);;
InChIKeyHTYMIDZQAFOMEZ-UHFFFAOYSA-N
XLogP2.47
TPSA136.19 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.69
LogP ≤ 52.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze carbonic acid;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 carbonic acid;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 carbonic acid;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 6394282) is carbonic acid;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 carbonic acid;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 carbonic acid;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 O=C(O)O.[Zn].[Zn].c1cc2cc(c1)CNCCN1CCNCc3cccc(c3)CNCCN(CCNC2)CCNCc2cccc(c2)CNCC1.
What is the InChIKey of carbonic acid;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 HTYMIDZQAFOMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N8.CH2O3.2Zn/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;2-1(3)4;;/h1-9,22-24,37-42H,10-21,25-30H2;(H2,2,3,4);;.
What are the key properties of carbonic acid;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?
carbonic acid;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 791.69 g/mol, XLogP of 2.47, 0 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;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 6394282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).