tetracopper;pentakis(acetonitrile);benzene;octakis(3,6,9,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene);octaperchlorate

C80H85Cl8Cu4N37O32 — CID 139147875

IUPACtetracopper;pentakis(acetonitrile);benzene;octakis(3,6,9,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene);octaperchlorate
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.[Cu+2].[Cu+2].[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-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccccc1.c1cn2c(n1)-c1nccn1CC2.c1cn2c(n1)-c1nccn1CC2.c1cn2c(n1)-c1nccn1CC2.c1cn2c(n1)-c1nccn1CC2.c1cn2c(n1)-c1nccn1CC2.c1cn2c(n1)-c1nccn1CC2.c1cn2c(n1)-c1nccn1CC2.c1cn2c(n1)-c1nccn1CC2
InChIInChI=1S/8C8H8N4.C6H6.5C2H3N.8ClHO4.4Cu/c8*1-3-11-5-6-12-4-2-10-8(12)7(11)9-1;1-2-4-6-5-3-1;5*1-2-3;8*2-1(3,4)5;;;;/h8*1-4H,5-6H2;1-6H;5*1H3;8*(H,2,3,4,5);;;;/q;;;;;;;;;;;;;;;;;;;;;;4*+2/p-8
InChIKeyZSTRQYRCVKSPDF-UHFFFAOYSA-F
MW2614.59 g/mol
LogP-27.64
Rot. Bonds

About tetracopper;pentakis(acetonitrile);benzene;octakis(3,6,9,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene);octaperchlorate

tetracopper;pentakis(acetonitrile);benzene;octakis(3,6,9,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene);octaperchlorate (PubChem CID 139147875) has the molecular formula C80H85Cl8Cu4N37O32 and a molecular weight of 2614.59 g/mol. Its IUPAC name is tetracopper;pentakis(acetonitrile);benzene;octakis(3,6,9,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene);octaperchlorate.

Molecular Properties

Compound Nametetracopper;pentakis(acetonitrile);benzene;octakis(3,6,9,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene);octaperchlorate
PubChem CID139147875
Molecular FormulaC80H85Cl8Cu4N37O32
Molecular Weight2614.59 g/mol
Exact Mass2607.09
IUPAC Nametetracopper;pentakis(acetonitrile);benzene;octakis(3,6,9,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene);octaperchlorate
SMILESCC#N.CC#N.CC#N.CC#N.CC#N.[Cu+2].[Cu+2].[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-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccccc1.c1cn2c(n1)-c1nccn1CC2.c1cn2c(n1)-c1nccn1CC2.c1cn2c(n1)-c1nccn1CC2.c1cn2c(n1)-c1nccn1CC2.c1cn2c(n1)-c1nccn1CC2.c1cn2c(n1)-c1nccn1CC2.c1cn2c(n1)-c1nccn1CC2.c1cn2c(n1)-c1nccn1CC2
InChIInChI=1S/8C8H8N4.C6H6.5C2H3N.8ClHO4.4Cu/c8*1-3-11-5-6-12-4-2-10-8(12)7(11)9-1;1-2-4-6-5-3-1;5*1-2-3;8*2-1(3,4)5;;;;/h8*1-4H,5-6H2;1-6H;5*1H3;8*(H,2,3,4,5);;;;/q;;;;;;;;;;;;;;;;;;;;;;4*+2/p-8
InChIKeyZSTRQYRCVKSPDF-UHFFFAOYSA-F
XLogP-27.64
TPSA1141.99 Ų
H-Bond Donors
H-Bond Acceptors69
Rotatable Bonds
Heavy Atoms161
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002614.59
LogP ≤ 5-27.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1069

Analyze tetracopper;pentakis(acetonitrile);benzene;octakis(3,6,9,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene);octaperchlorate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetracopper;pentakis(acetonitrile);benzene;octakis(3,6,9,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene);octaperchlorate?
The IUPAC name of tetracopper;pentakis(acetonitrile);benzene;octakis(3,6,9,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene);octaperchlorate (CID 139147875) is tetracopper;pentakis(acetonitrile);benzene;octakis(3,6,9,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene);octaperchlorate.
What is the SMILES notation for tetracopper;pentakis(acetonitrile);benzene;octakis(3,6,9,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene);octaperchlorate?
The canonical SMILES for tetracopper;pentakis(acetonitrile);benzene;octakis(3,6,9,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene);octaperchlorate is CC#N.CC#N.CC#N.CC#N.CC#N.[Cu+2].[Cu+2].[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-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1ccccc1.c1cn2c(n1)-c1nccn1CC2.c1cn2c(n1)-c1nccn1CC2.c1cn2c(n1)-c1nccn1CC2.c1cn2c(n1)-c1nccn1CC2.c1cn2c(n1)-c1nccn1CC2.c1cn2c(n1)-c1nccn1CC2.c1cn2c(n1)-c1nccn1CC2.c1cn2c(n1)-c1nccn1CC2.
What is the InChIKey of tetracopper;pentakis(acetonitrile);benzene;octakis(3,6,9,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene);octaperchlorate?
The InChIKey is ZSTRQYRCVKSPDF-UHFFFAOYSA-F. The full InChI is InChI=1S/8C8H8N4.C6H6.5C2H3N.8ClHO4.4Cu/c8*1-3-11-5-6-12-4-2-10-8(12)7(11)9-1;1-2-4-6-5-3-1;5*1-2-3;8*2-1(3,4)5;;;;/h8*1-4H,5-6H2;1-6H;5*1H3;8*(H,2,3,4,5);;;;/q;;;;;;;;;;;;;;;;;;;;;;4*+2/p-8.
What are the key properties of tetracopper;pentakis(acetonitrile);benzene;octakis(3,6,9,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene);octaperchlorate?
tetracopper;pentakis(acetonitrile);benzene;octakis(3,6,9,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene);octaperchlorate has a molecular weight of 2614.59 g/mol, XLogP of -27.64, 0 rotatable bonds, 0 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;pentakis(acetonitrile);benzene;octakis(3,6,9,12-tetrazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene);octaperchlorate is sourced from PubChem (CID 139147875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).