dicopper;acetonitrile;hydrogen carbonate;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;triperchlorate

C39H58Cl3Cu2N9O15 — CID 139067992

IUPACdicopper;acetonitrile;hydrogen carbonate;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;triperchlorate
SMILESCC#N.O=C([O-])O.[Cu+2].[Cu+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.C2H3N.CH2O3.3ClHO4.2Cu/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;2-1(3)4;3*2-1(3,4)5;;/h1-9,22-24,37-42H,10-21,25-30H2;1H3;(H2,2,3,4);3*(H,2,3,4,5);;/q;;;;;;2*+2/p-4
InChIKeyAROGMXZDCSJLAB-UHFFFAOYSA-J
MW1126.39 g/mol
LogP-12.60
Rot. Bonds

About dicopper;acetonitrile;hydrogen carbonate;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;triperchlorate

dicopper;acetonitrile;hydrogen carbonate;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;triperchlorate (PubChem CID 139067992) has the molecular formula C39H58Cl3Cu2N9O15 and a molecular weight of 1126.39 g/mol. Its IUPAC name is dicopper;acetonitrile;hydrogen carbonate;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;triperchlorate.

Molecular Properties

Compound Namedicopper;acetonitrile;hydrogen carbonate;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;triperchlorate
PubChem CID139067992
Molecular FormulaC39H58Cl3Cu2N9O15
Molecular Weight1126.39 g/mol
Exact Mass1123.17
IUPAC Namedicopper;acetonitrile;hydrogen carbonate;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;triperchlorate
SMILESCC#N.O=C([O-])O.[Cu+2].[Cu+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.C2H3N.CH2O3.3ClHO4.2Cu/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;2-1(3)4;3*2-1(3,4)5;;/h1-9,22-24,37-42H,10-21,25-30H2;1H3;(H2,2,3,4);3*(H,2,3,4,5);;/q;;;;;;2*+2/p-4
InChIKeyAROGMXZDCSJLAB-UHFFFAOYSA-J
XLogP-12.60
TPSA439.53 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.39
LogP ≤ 5-12.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Analyze dicopper;acetonitrile;hydrogen carbonate;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;triperchlorate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dicopper;acetonitrile;hydrogen carbonate;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;triperchlorate?
The IUPAC name of dicopper;acetonitrile;hydrogen carbonate;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;triperchlorate (CID 139067992) is dicopper;acetonitrile;hydrogen carbonate;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;triperchlorate.
What is the SMILES notation for dicopper;acetonitrile;hydrogen carbonate;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;triperchlorate?
The canonical SMILES for dicopper;acetonitrile;hydrogen carbonate;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;triperchlorate is CC#N.O=C([O-])O.[Cu+2].[Cu+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 dicopper;acetonitrile;hydrogen carbonate;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;triperchlorate?
The InChIKey is AROGMXZDCSJLAB-UHFFFAOYSA-J. The full InChI is InChI=1S/C36H54N8.C2H3N.CH2O3.3ClHO4.2Cu/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;2-1(3)4;3*2-1(3,4)5;;/h1-9,22-24,37-42H,10-21,25-30H2;1H3;(H2,2,3,4);3*(H,2,3,4,5);;/q;;;;;;2*+2/p-4.
What are the key properties of dicopper;acetonitrile;hydrogen carbonate;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;triperchlorate?
dicopper;acetonitrile;hydrogen carbonate;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;triperchlorate has a molecular weight of 1126.39 g/mol, XLogP of -12.60, 0 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;acetonitrile;hydrogen carbonate;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;triperchlorate is sourced from PubChem (CID 139067992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).