octakis(cadmium(2+));octakis(2-quinolin-8-yloxyacetate);octakis(2-quinolin-8-yloxyacetonitrile);octaperchlorate;tetrahydrate

C176H136Cd8Cl8N24O68 — CID 139061454

IUPACoctakis(cadmium(2+));octakis(2-quinolin-8-yloxyacetate);octakis(2-quinolin-8-yloxyacetonitrile);octaperchlorate;tetrahydrate
SMILESN#CCOc1cccc2cccnc12.N#CCOc1cccc2cccnc12.N#CCOc1cccc2cccnc12.N#CCOc1cccc2cccnc12.N#CCOc1cccc2cccnc12.N#CCOc1cccc2cccnc12.N#CCOc1cccc2cccnc12.N#CCOc1cccc2cccnc12.O.O.O.O.O=C([O-])COc1cccc2cccnc12.O=C([O-])COc1cccc2cccnc12.O=C([O-])COc1cccc2cccnc12.O=C([O-])COc1cccc2cccnc12.O=C([O-])COc1cccc2cccnc12.O=C([O-])COc1cccc2cccnc12.O=C([O-])COc1cccc2cccnc12.O=C([O-])COc1cccc2cccnc12.[Cd+2].[Cd+2].[Cd+2].[Cd+2].[Cd+2].[Cd+2].[Cd+2].[Cd+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-]
InChIInChI=1S/8C11H8N2O.8C11H9NO3.8Cd.8ClHO4.4H2O/c8*12-6-8-14-10-5-1-3-9-4-2-7-13-11(9)10;8*13-10(14)7-15-9-5-1-3-8-4-2-6-12-11(8)9;;;;;;;;;8*2-1(3,4)5;;;;/h8*1-5,7H,8H2;8*1-6H,7H2,(H,13,14);;;;;;;;;8*(H,2,3,4,5);4*1H2/q;;;;;;;;;;;;;;;;8*+2;;;;;;;;;;;;/p-16
InChIKeyNDHXYGSYKOZKMS-UHFFFAOYSA-A
MW4858.04 g/mol
LogP-21.36
Rot. Bonds40

About octakis(cadmium(2+));octakis(2-quinolin-8-yloxyacetate);octakis(2-quinolin-8-yloxyacetonitrile);octaperchlorate;tetrahydrate

octakis(cadmium(2+));octakis(2-quinolin-8-yloxyacetate);octakis(2-quinolin-8-yloxyacetonitrile);octaperchlorate;tetrahydrate (PubChem CID 139061454) has the molecular formula C176H136Cd8Cl8N24O68 and a molecular weight of 4858.04 g/mol. Its IUPAC name is octakis(cadmium(2+));octakis(2-quinolin-8-yloxyacetate);octakis(2-quinolin-8-yloxyacetonitrile);octaperchlorate;tetrahydrate.

Molecular Properties

Compound Nameoctakis(cadmium(2+));octakis(2-quinolin-8-yloxyacetate);octakis(2-quinolin-8-yloxyacetonitrile);octaperchlorate;tetrahydrate
PubChem CID139061454
Molecular FormulaC176H136Cd8Cl8N24O68
Molecular Weight4858.04 g/mol
Exact Mass4863.77
IUPAC Nameoctakis(cadmium(2+));octakis(2-quinolin-8-yloxyacetate);octakis(2-quinolin-8-yloxyacetonitrile);octaperchlorate;tetrahydrate
SMILESN#CCOc1cccc2cccnc12.N#CCOc1cccc2cccnc12.N#CCOc1cccc2cccnc12.N#CCOc1cccc2cccnc12.N#CCOc1cccc2cccnc12.N#CCOc1cccc2cccnc12.N#CCOc1cccc2cccnc12.N#CCOc1cccc2cccnc12.O.O.O.O.O=C([O-])COc1cccc2cccnc12.O=C([O-])COc1cccc2cccnc12.O=C([O-])COc1cccc2cccnc12.O=C([O-])COc1cccc2cccnc12.O=C([O-])COc1cccc2cccnc12.O=C([O-])COc1cccc2cccnc12.O=C([O-])COc1cccc2cccnc12.O=C([O-])COc1cccc2cccnc12.[Cd+2].[Cd+2].[Cd+2].[Cd+2].[Cd+2].[Cd+2].[Cd+2].[Cd+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-]
InChIInChI=1S/8C11H8N2O.8C11H9NO3.8Cd.8ClHO4.4H2O/c8*12-6-8-14-10-5-1-3-9-4-2-7-13-11(9)10;8*13-10(14)7-15-9-5-1-3-8-4-2-6-12-11(8)9;;;;;;;;;8*2-1(3,4)5;;;;/h8*1-5,7H,8H2;8*1-6H,7H2,(H,13,14);;;;;;;;;8*(H,2,3,4,5);4*1H2/q;;;;;;;;;;;;;;;;8*+2;;;;;;;;;;;;/p-16
InChIKeyNDHXYGSYKOZKMS-UHFFFAOYSA-A
XLogP-21.36
TPSA1729.20 Ų
H-Bond Donors
H-Bond Acceptors88
Rotatable Bonds40
Heavy Atoms284
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004858.04
LogP ≤ 5-21.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1088

Analyze octakis(cadmium(2+));octakis(2-quinolin-8-yloxyacetate);octakis(2-quinolin-8-yloxyacetonitrile);octaperchlorate;tetrahydrate with MolForge

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Launch Full Analysis

Related Compounds

Dizinc;bis(2-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]quinolin-8-yl]oxyacetate);methanol;diperchlorate
CID 139039198
[2,6-Bis(8-quinolyloxymethyl)pyridine]dinitratocadmium(II)
CID 139069176
Bis{mu-4'-[4-(quinolin-8-yloxymethyl)phenyl]-2,2':6',2''-terpyridine}disilver(I) bis(perchlorate) dimethylformamide disolvate
CID 139077919
hexazinc;hexakis(1-(8-phenylmethoxyquinolin-2-yl)-N,N-bis(pyridin-2-ylmethyl)methanamine);dodecaperchlorate
CID 139127858
Dizinc;bis(4-[2-[[bis(pyridin-2-ylmethyl)amino]methyl]quinolin-8-yl]oxybutanoate);diperchlorate;dihydrate
CID 139127860
Dioxidanium;bis(cobalt(2+));bis(2-quinolin-8-yloxyacetate);diazide
CID 168333039
Tetrazinc;octakis(acetonitrile);bis(1,3-bis[bis[(6-methoxyquinolin-8-yl)methyl]amino]propan-2-olate);diacetate;tetraperchlorate
CID 168344721
Tris(acetonitrile);bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]quinolin-8-olate);bis(iron(4+));hydroxide;triperchlorate
CID 168348742
CID 57383920
CID 57383920

Frequently Asked Questions

What is the IUPAC name of octakis(cadmium(2+));octakis(2-quinolin-8-yloxyacetate);octakis(2-quinolin-8-yloxyacetonitrile);octaperchlorate;tetrahydrate?
The IUPAC name of octakis(cadmium(2+));octakis(2-quinolin-8-yloxyacetate);octakis(2-quinolin-8-yloxyacetonitrile);octaperchlorate;tetrahydrate (CID 139061454) is octakis(cadmium(2+));octakis(2-quinolin-8-yloxyacetate);octakis(2-quinolin-8-yloxyacetonitrile);octaperchlorate;tetrahydrate.
What is the SMILES notation for octakis(cadmium(2+));octakis(2-quinolin-8-yloxyacetate);octakis(2-quinolin-8-yloxyacetonitrile);octaperchlorate;tetrahydrate?
The canonical SMILES for octakis(cadmium(2+));octakis(2-quinolin-8-yloxyacetate);octakis(2-quinolin-8-yloxyacetonitrile);octaperchlorate;tetrahydrate is N#CCOc1cccc2cccnc12.N#CCOc1cccc2cccnc12.N#CCOc1cccc2cccnc12.N#CCOc1cccc2cccnc12.N#CCOc1cccc2cccnc12.N#CCOc1cccc2cccnc12.N#CCOc1cccc2cccnc12.N#CCOc1cccc2cccnc12.O.O.O.O.O=C([O-])COc1cccc2cccnc12.O=C([O-])COc1cccc2cccnc12.O=C([O-])COc1cccc2cccnc12.O=C([O-])COc1cccc2cccnc12.O=C([O-])COc1cccc2cccnc12.O=C([O-])COc1cccc2cccnc12.O=C([O-])COc1cccc2cccnc12.O=C([O-])COc1cccc2cccnc12.[Cd+2].[Cd+2].[Cd+2].[Cd+2].[Cd+2].[Cd+2].[Cd+2].[Cd+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-].
What is the InChIKey of octakis(cadmium(2+));octakis(2-quinolin-8-yloxyacetate);octakis(2-quinolin-8-yloxyacetonitrile);octaperchlorate;tetrahydrate?
The InChIKey is NDHXYGSYKOZKMS-UHFFFAOYSA-A. The full InChI is InChI=1S/8C11H8N2O.8C11H9NO3.8Cd.8ClHO4.4H2O/c8*12-6-8-14-10-5-1-3-9-4-2-7-13-11(9)10;8*13-10(14)7-15-9-5-1-3-8-4-2-6-12-11(8)9;;;;;;;;;8*2-1(3,4)5;;;;/h8*1-5,7H,8H2;8*1-6H,7H2,(H,13,14);;;;;;;;;8*(H,2,3,4,5);4*1H2/q;;;;;;;;;;;;;;;;8*+2;;;;;;;;;;;;/p-16.
What are the key properties of octakis(cadmium(2+));octakis(2-quinolin-8-yloxyacetate);octakis(2-quinolin-8-yloxyacetonitrile);octaperchlorate;tetrahydrate?
octakis(cadmium(2+));octakis(2-quinolin-8-yloxyacetate);octakis(2-quinolin-8-yloxyacetonitrile);octaperchlorate;tetrahydrate has a molecular weight of 4858.04 g/mol, XLogP of -21.36, 40 rotatable bonds, 0 hydrogen bond donors, and 88 hydrogen bond acceptors.
Where does this data come from?
All data for octakis(cadmium(2+));octakis(2-quinolin-8-yloxyacetate);octakis(2-quinolin-8-yloxyacetonitrile);octaperchlorate;tetrahydrate is sourced from PubChem (CID 139061454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).