dicopper;bis(acetonitrile);6,19-bis(pyridin-2-ylmethyl)-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.2.211,14]triaconta-1(26),2,9,11,13,15,22,24,27,29-decaene;tetraperchlorate

C36H42Cl4Cu2N14O16 — CID 139153362

IUPACdicopper;bis(acetonitrile);6,19-bis(pyridin-2-ylmethyl)-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.2.211,14]triaconta-1(26),2,9,11,13,15,22,24,27,29-decaene;tetraperchlorate
SMILESC1=N\CCN(Cc2ccccn2)CC/N=C/c2ccc(nn2)/C=N/CCN(Cc2ccccn2)CC/N=C/c2ccc/1nn2.CC#N.CC#N.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C32H36N12.2C2H3N.4ClHO4.2Cu/c1-3-11-37-31(5-1)25-43-17-13-33-21-27-7-9-29(41-39-27)23-35-15-19-44(26-32-6-2-4-12-38-32)20-16-36-24-30-10-8-28(40-42-30)22-34-14-18-43;2*1-2-3;4*2-1(3,4)5;;/h1-12,21-24H,13-20,25-26H2;2*1H3;4*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4/b33-21-,34-22+,35-23+,36-24+;;;;;;;;
InChIKeyCXIZNRCFPOWEKF-RAALNTDUSA-J
MW1195.72 g/mol
LogP-15.52
Rot. Bonds4

About dicopper;bis(acetonitrile);6,19-bis(pyridin-2-ylmethyl)-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.2.211,14]triaconta-1(26),2,9,11,13,15,22,24,27,29-decaene;tetraperchlorate

dicopper;bis(acetonitrile);6,19-bis(pyridin-2-ylmethyl)-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.2.211,14]triaconta-1(26),2,9,11,13,15,22,24,27,29-decaene;tetraperchlorate (PubChem CID 139153362) has the molecular formula C36H42Cl4Cu2N14O16 and a molecular weight of 1195.72 g/mol. Its IUPAC name is dicopper;bis(acetonitrile);6,19-bis(pyridin-2-ylmethyl)-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.2.211,14]triaconta-1(26),2,9,11,13,15,22,24,27,29-decaene;tetraperchlorate.

Molecular Properties

Compound Namedicopper;bis(acetonitrile);6,19-bis(pyridin-2-ylmethyl)-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.2.211,14]triaconta-1(26),2,9,11,13,15,22,24,27,29-decaene;tetraperchlorate
PubChem CID139153362
Molecular FormulaC36H42Cl4Cu2N14O16
Molecular Weight1195.72 g/mol
Exact Mass1192.02
IUPAC Namedicopper;bis(acetonitrile);6,19-bis(pyridin-2-ylmethyl)-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.2.211,14]triaconta-1(26),2,9,11,13,15,22,24,27,29-decaene;tetraperchlorate
SMILESC1=N\CCN(Cc2ccccn2)CC/N=C/c2ccc(nn2)/C=N/CCN(Cc2ccccn2)CC/N=C/c2ccc/1nn2.CC#N.CC#N.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C32H36N12.2C2H3N.4ClHO4.2Cu/c1-3-11-37-31(5-1)25-43-17-13-33-21-27-7-9-29(41-39-27)23-35-15-19-44(26-32-6-2-4-12-38-32)20-16-36-24-30-10-8-28(40-42-30)22-34-14-18-43;2*1-2-3;4*2-1(3,4)5;;/h1-12,21-24H,13-20,25-26H2;2*1H3;4*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4/b33-21-,34-22+,35-23+,36-24+;;;;;;;;
InChIKeyCXIZNRCFPOWEKF-RAALNTDUSA-J
XLogP-15.52
TPSA549.80 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds4
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001195.72
LogP ≤ 5-15.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Analyze dicopper;bis(acetonitrile);6,19-bis(pyridin-2-ylmethyl)-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.2.211,14]triaconta-1(26),2,9,11,13,15,22,24,27,29-decaene;tetraperchlorate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dicopper;bis(acetonitrile);6,19-bis(pyridin-2-ylmethyl)-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.2.211,14]triaconta-1(26),2,9,11,13,15,22,24,27,29-decaene;tetraperchlorate?
The IUPAC name of dicopper;bis(acetonitrile);6,19-bis(pyridin-2-ylmethyl)-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.2.211,14]triaconta-1(26),2,9,11,13,15,22,24,27,29-decaene;tetraperchlorate (CID 139153362) is dicopper;bis(acetonitrile);6,19-bis(pyridin-2-ylmethyl)-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.2.211,14]triaconta-1(26),2,9,11,13,15,22,24,27,29-decaene;tetraperchlorate.
What is the SMILES notation for dicopper;bis(acetonitrile);6,19-bis(pyridin-2-ylmethyl)-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.2.211,14]triaconta-1(26),2,9,11,13,15,22,24,27,29-decaene;tetraperchlorate?
The canonical SMILES for dicopper;bis(acetonitrile);6,19-bis(pyridin-2-ylmethyl)-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.2.211,14]triaconta-1(26),2,9,11,13,15,22,24,27,29-decaene;tetraperchlorate is C1=N\CCN(Cc2ccccn2)CC/N=C/c2ccc(nn2)/C=N/CCN(Cc2ccccn2)CC/N=C/c2ccc/1nn2.CC#N.CC#N.[Cu+2].[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of dicopper;bis(acetonitrile);6,19-bis(pyridin-2-ylmethyl)-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.2.211,14]triaconta-1(26),2,9,11,13,15,22,24,27,29-decaene;tetraperchlorate?
The InChIKey is CXIZNRCFPOWEKF-RAALNTDUSA-J. The full InChI is InChI=1S/C32H36N12.2C2H3N.4ClHO4.2Cu/c1-3-11-37-31(5-1)25-43-17-13-33-21-27-7-9-29(41-39-27)23-35-15-19-44(26-32-6-2-4-12-38-32)20-16-36-24-30-10-8-28(40-42-30)22-34-14-18-43;2*1-2-3;4*2-1(3,4)5;;/h1-12,21-24H,13-20,25-26H2;2*1H3;4*(H,2,3,4,5);;/q;;;;;;;2*+2/p-4/b33-21-,34-22+,35-23+,36-24+;;;;;;;;.
What are the key properties of dicopper;bis(acetonitrile);6,19-bis(pyridin-2-ylmethyl)-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.2.211,14]triaconta-1(26),2,9,11,13,15,22,24,27,29-decaene;tetraperchlorate?
dicopper;bis(acetonitrile);6,19-bis(pyridin-2-ylmethyl)-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.2.211,14]triaconta-1(26),2,9,11,13,15,22,24,27,29-decaene;tetraperchlorate has a molecular weight of 1195.72 g/mol, XLogP of -15.52, 4 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(acetonitrile);6,19-bis(pyridin-2-ylmethyl)-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.2.211,14]triaconta-1(26),2,9,11,13,15,22,24,27,29-decaene;tetraperchlorate is sourced from PubChem (CID 139153362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).