bis(cadmium(2+));tetrakis(6-hydroxynaphthalene-1-carboxylate);bis(1,10-phenanthroline);tetrahydrate

C68H52Cd2N4O16 — CID 139077529

IUPACbis(cadmium(2+));tetrakis(6-hydroxynaphthalene-1-carboxylate);bis(1,10-phenanthroline);tetrahydrate
SMILESO.O.O.O.O=C([O-])c1cccc2cc(O)ccc12.O=C([O-])c1cccc2cc(O)ccc12.O=C([O-])c1cccc2cc(O)ccc12.O=C([O-])c1cccc2cc(O)ccc12.[Cd+2].[Cd+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.4C11H8O3.2Cd.4H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*12-8-4-5-9-7(6-8)2-1-3-10(9)11(13)14;;;;;;/h2*1-8H;4*1-6,12H,(H,13,14);;;4*1H2/q;;;;;;2*+2;;;;/p-4
InChIKeyWBDRGAGBFRILIP-UHFFFAOYSA-J
MW1406.00 g/mol
LogP5.90
Rot. Bonds4

About bis(cadmium(2+));tetrakis(6-hydroxynaphthalene-1-carboxylate);bis(1,10-phenanthroline);tetrahydrate

bis(cadmium(2+));tetrakis(6-hydroxynaphthalene-1-carboxylate);bis(1,10-phenanthroline);tetrahydrate (PubChem CID 139077529) has the molecular formula C68H52Cd2N4O16 and a molecular weight of 1406.00 g/mol. Its IUPAC name is bis(cadmium(2+));tetrakis(6-hydroxynaphthalene-1-carboxylate);bis(1,10-phenanthroline);tetrahydrate.

Molecular Properties

Compound Namebis(cadmium(2+));tetrakis(6-hydroxynaphthalene-1-carboxylate);bis(1,10-phenanthroline);tetrahydrate
PubChem CID139077529
Molecular FormulaC68H52Cd2N4O16
Molecular Weight1406.00 g/mol
Exact Mass1408.14
IUPAC Namebis(cadmium(2+));tetrakis(6-hydroxynaphthalene-1-carboxylate);bis(1,10-phenanthroline);tetrahydrate
SMILESO.O.O.O.O=C([O-])c1cccc2cc(O)ccc12.O=C([O-])c1cccc2cc(O)ccc12.O=C([O-])c1cccc2cc(O)ccc12.O=C([O-])c1cccc2cc(O)ccc12.[Cd+2].[Cd+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.4C11H8O3.2Cd.4H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*12-8-4-5-9-7(6-8)2-1-3-10(9)11(13)14;;;;;;/h2*1-8H;4*1-6,12H,(H,13,14);;;4*1H2/q;;;;;;2*+2;;;;/p-4
InChIKeyWBDRGAGBFRILIP-UHFFFAOYSA-J
XLogP5.90
TPSA419.00 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001406.00
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4,7-Diphenyl-1,10-phenanthroline;europium;2,2,2-trifluoro-1-(1-hydroxynaphthalen-2-yl)ethanone
CID 20606785
Europium;1,10-phenanthroline;2,2,2-trifluoro-1-(1-hydroxyanthracen-2-yl)ethanone
CID 20798406
4,7-Diphenyl-1,10-phenanthroline;europium;2,2,2-trifluoro-1-(1-hydroxyanthracen-2-yl)ethanone
CID 20798408
Carbanide;4,7-diphenyl-1,10-phenanthroline;europium;bis(1,10-phenanthroline);2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone;tris(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone);2,2,2-trifluoro-1-(1-hydroxynaphthalen-2-yl)ethanone
CID 157396727
Carbanide;4,7-diphenyl-1,10-phenanthroline;europium;1,10-phenanthroline;tris(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone);2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone
CID 158217641
Carbanide;1-(3,5-difluoro-2-hydroxyphenyl)-2,2,2-trifluoroethanone;4,7-diphenyl-1,10-phenanthroline;europium;bis(1,10-phenanthroline);2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone;tris(2,2,2-trifluoro-1-(1-hydroxynaphthalen-2-yl)ethanone)
CID 159556120
Carbanide;tris(1-(3,5-difluoro-2-hydroxyphenyl)-2,2,2-trifluoroethanone);bis(4,7-diphenyl-1,10-phenanthroline);europium;bis(1,10-phenanthroline);bis(2,2,2-trifluoro-1-(1-hydroxynaphthalen-2-yl)ethanone)
CID 159878031
Carbanide;bis(4,7-diphenyl-1,10-phenanthroline);europium;bis(1,10-phenanthroline);bis(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone);tris(2,2,2-trifluoro-1-(1-hydroxynaphthalen-2-yl)ethanone)
CID 160332188
Carbanide;bis(4,7-diphenyl-1,10-phenanthroline);europium;1,10-phenanthroline;tris(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone);bis(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydronaphthalen-2-yl)ethanone)
CID 161234990
Tetrakis(mu-anthracene-9-carboxylato)-kappa^4^O:O';kappa^3^O,O':O';kappa^3^O:O,O'-bis[(anthracene-9-carboxylato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')erbium(III)]
CID 139060480
Tris(1,10-phenanthroline-kappa^2^N,N')iron(II) bis(2,4,5-tricarboxybenzoate) monohydrate
CID 139061391
Tetra-mu-benzoato-O:O'-bis[(benzoato-O,O')(1,10-phenanthroline-N,N')-lanthanum(III)]
CID 139064772

Frequently Asked Questions

What is the IUPAC name of bis(cadmium(2+));tetrakis(6-hydroxynaphthalene-1-carboxylate);bis(1,10-phenanthroline);tetrahydrate?
The IUPAC name of bis(cadmium(2+));tetrakis(6-hydroxynaphthalene-1-carboxylate);bis(1,10-phenanthroline);tetrahydrate (CID 139077529) is bis(cadmium(2+));tetrakis(6-hydroxynaphthalene-1-carboxylate);bis(1,10-phenanthroline);tetrahydrate.
What is the SMILES notation for bis(cadmium(2+));tetrakis(6-hydroxynaphthalene-1-carboxylate);bis(1,10-phenanthroline);tetrahydrate?
The canonical SMILES for bis(cadmium(2+));tetrakis(6-hydroxynaphthalene-1-carboxylate);bis(1,10-phenanthroline);tetrahydrate is O.O.O.O.O=C([O-])c1cccc2cc(O)ccc12.O=C([O-])c1cccc2cc(O)ccc12.O=C([O-])c1cccc2cc(O)ccc12.O=C([O-])c1cccc2cc(O)ccc12.[Cd+2].[Cd+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(cadmium(2+));tetrakis(6-hydroxynaphthalene-1-carboxylate);bis(1,10-phenanthroline);tetrahydrate?
The InChIKey is WBDRGAGBFRILIP-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N2.4C11H8O3.2Cd.4H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*12-8-4-5-9-7(6-8)2-1-3-10(9)11(13)14;;;;;;/h2*1-8H;4*1-6,12H,(H,13,14);;;4*1H2/q;;;;;;2*+2;;;;/p-4.
What are the key properties of bis(cadmium(2+));tetrakis(6-hydroxynaphthalene-1-carboxylate);bis(1,10-phenanthroline);tetrahydrate?
bis(cadmium(2+));tetrakis(6-hydroxynaphthalene-1-carboxylate);bis(1,10-phenanthroline);tetrahydrate has a molecular weight of 1406.00 g/mol, XLogP of 5.90, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cadmium(2+));tetrakis(6-hydroxynaphthalene-1-carboxylate);bis(1,10-phenanthroline);tetrahydrate is sourced from PubChem (CID 139077529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).