tetrakis(gadolinium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);hexakis(5-(pyridin-4-ylmethylideneamino)quinolin-8-olate);dihydroxide

C150H106Gd4N18O16 — CID 139172234

IUPACtetrakis(gadolinium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);hexakis(5-(pyridin-4-ylmethylideneamino)quinolin-8-olate);dihydroxide
SMILESO=C(/C=C(/[O-])c1ccccc1)c1ccccc1.O=C(/C=C(/[O-])c1ccccc1)c1ccccc1.O=C(/C=C(/[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Gd+3].[Gd+3].[Gd+3].[Gd+3].[O-]c1ccc(/N=C\c2ccncc2)c2cccnc12.[O-]c1ccc(/N=C\c2ccncc2)c2cccnc12.[O-]c1ccc(/N=C\c2ccncc2)c2cccnc12.[O-]c1ccc(/N=C\c2ccncc2)c2cccnc12.[O-]c1ccc(/N=C\c2ccncc2)c2cccnc12.[O-]c1ccc(N=Cc2ccncc2)c2cccnc12.[OH-].[OH-]
InChIInChI=1S/6C15H11N3O.4C15H12O2.4Gd.2H2O/c6*19-14-4-3-13(12-2-1-7-17-15(12)14)18-10-11-5-8-16-9-6-11;4*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;;;;;/h6*1-10,19H;4*1-11,16H;;;;;2*1H2/q;;;;;;;;;;4*+3;;/p-12/b5*18-10-;;4*14-11+;;;;;;
InChIKeyNTVDBULHBSNZRK-GVRUILHBSA-B
MW3045.61 g/mol
LogP23.45
Rot. Bonds24

About tetrakis(gadolinium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);hexakis(5-(pyridin-4-ylmethylideneamino)quinolin-8-olate);dihydroxide

tetrakis(gadolinium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);hexakis(5-(pyridin-4-ylmethylideneamino)quinolin-8-olate);dihydroxide (PubChem CID 139172234) has the molecular formula C150H106Gd4N18O16 and a molecular weight of 3045.61 g/mol. Its IUPAC name is tetrakis(gadolinium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);hexakis(5-(pyridin-4-ylmethylideneamino)quinolin-8-olate);dihydroxide.

Molecular Properties

Compound Nametetrakis(gadolinium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);hexakis(5-(pyridin-4-ylmethylideneamino)quinolin-8-olate);dihydroxide
PubChem CID139172234
Molecular FormulaC150H106Gd4N18O16
Molecular Weight3045.61 g/mol
Exact Mass3046.50
IUPAC Nametetrakis(gadolinium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);hexakis(5-(pyridin-4-ylmethylideneamino)quinolin-8-olate);dihydroxide
SMILESO=C(/C=C(/[O-])c1ccccc1)c1ccccc1.O=C(/C=C(/[O-])c1ccccc1)c1ccccc1.O=C(/C=C(/[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Gd+3].[Gd+3].[Gd+3].[Gd+3].[O-]c1ccc(/N=C\c2ccncc2)c2cccnc12.[O-]c1ccc(/N=C\c2ccncc2)c2cccnc12.[O-]c1ccc(/N=C\c2ccncc2)c2cccnc12.[O-]c1ccc(/N=C\c2ccncc2)c2cccnc12.[O-]c1ccc(/N=C\c2ccncc2)c2cccnc12.[O-]c1ccc(N=Cc2ccncc2)c2cccnc12.[OH-].[OH-]
InChIInChI=1S/6C15H11N3O.4C15H12O2.4Gd.2H2O/c6*19-14-4-3-13(12-2-1-7-17-15(12)14)18-10-11-5-8-16-9-6-11;4*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;;;;;/h6*1-10,19H;4*1-11,16H;;;;;2*1H2/q;;;;;;;;;;4*+3;;/p-12/b5*18-10-;;4*14-11+;;;;;;
InChIKeyNTVDBULHBSNZRK-GVRUILHBSA-B
XLogP23.45
TPSA587.72 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds24
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003045.61
LogP ≤ 523.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dioxidanium;bis(dysprosium(3+));methanol;bis((NE,4Z)-N-[(8-oxidoquinolin-2-yl)methylidene]pyridine-4-carbohydrazonate);bis((Z)-1,1,1-trifluoro-4-oxo-4-phenylbut-2-en-2-olate)
CID 168349298
Bis(acetato-kappaO)bis(mu~3~-quinolin-8-olato-kappa^4^N,O:O:O)tetrakis(mu~2~-quinolin-8-olato-kappa^3^N,O:O)tetrazinc(II) dihydrate
CID 139076884
bis(dichloromethane);tetrakis(dysprosium(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);hexakis(quinolin-8-olate);dihydroxide
CID 139167797
tetrakis(2-[(4-methoxyphenyl)iminomethyl]quinolin-8-olate);octakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);tetrakis(terbium(3+))
CID 139168399
Calcium;bis(dysprosium(3+));octakis(quinolin-8-olate)
CID 139170864
Dicalcium;chloroform;tetrakis(erbium(3+));hexadecakis(quinolin-8-olate)
CID 139170865
tetrakis(dysprosium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);hexakis(5-(pyridin-4-ylmethylideneamino)quinolin-8-olate);dihydroxide
CID 139172231
tetrakis(erbium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);hexakis(5-(pyridin-4-ylmethylideneamino)quinolin-8-olate);dihydroxide
CID 139172233
tetrakis(holmium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);hexakis(5-(pyridin-4-ylmethylideneamino)quinolin-8-olate);dihydroxide
CID 139172235
tetrakis(acetonitrile);dodecakis(5-(benzylideneamino)quinolin-8-olate);octakis(dysprosium(3+));octakis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);tetrahydroxide
CID 139178901
tetrakis(acetonitrile);dodecakis(5-(benzylideneamino)quinolin-8-olate);octakis(gadolinium(3+));octakis((Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate);tetrahydroxide
CID 139178902
bis(acetonitrile);hexakis(5-(benzylideneamino)quinolin-8-olate);tetrakis(gadolinium(3+));bis((Z)-3-oxo-1-phenylbut-1-en-1-olate);bis((Z)-4-oxo-4-phenylbut-2-en-2-olate);dihydroxide
CID 139179262

Frequently Asked Questions

What is the IUPAC name of tetrakis(gadolinium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);hexakis(5-(pyridin-4-ylmethylideneamino)quinolin-8-olate);dihydroxide?
The IUPAC name of tetrakis(gadolinium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);hexakis(5-(pyridin-4-ylmethylideneamino)quinolin-8-olate);dihydroxide (CID 139172234) is tetrakis(gadolinium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);hexakis(5-(pyridin-4-ylmethylideneamino)quinolin-8-olate);dihydroxide.
What is the SMILES notation for tetrakis(gadolinium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);hexakis(5-(pyridin-4-ylmethylideneamino)quinolin-8-olate);dihydroxide?
The canonical SMILES for tetrakis(gadolinium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);hexakis(5-(pyridin-4-ylmethylideneamino)quinolin-8-olate);dihydroxide is O=C(/C=C(/[O-])c1ccccc1)c1ccccc1.O=C(/C=C(/[O-])c1ccccc1)c1ccccc1.O=C(/C=C(/[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Gd+3].[Gd+3].[Gd+3].[Gd+3].[O-]c1ccc(/N=C\c2ccncc2)c2cccnc12.[O-]c1ccc(/N=C\c2ccncc2)c2cccnc12.[O-]c1ccc(/N=C\c2ccncc2)c2cccnc12.[O-]c1ccc(/N=C\c2ccncc2)c2cccnc12.[O-]c1ccc(/N=C\c2ccncc2)c2cccnc12.[O-]c1ccc(N=Cc2ccncc2)c2cccnc12.[OH-].[OH-].
What is the InChIKey of tetrakis(gadolinium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);hexakis(5-(pyridin-4-ylmethylideneamino)quinolin-8-olate);dihydroxide?
The InChIKey is NTVDBULHBSNZRK-GVRUILHBSA-B. The full InChI is InChI=1S/6C15H11N3O.4C15H12O2.4Gd.2H2O/c6*19-14-4-3-13(12-2-1-7-17-15(12)14)18-10-11-5-8-16-9-6-11;4*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;;;;;;/h6*1-10,19H;4*1-11,16H;;;;;2*1H2/q;;;;;;;;;;4*+3;;/p-12/b5*18-10-;;4*14-11+;;;;;;.
What are the key properties of tetrakis(gadolinium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);hexakis(5-(pyridin-4-ylmethylideneamino)quinolin-8-olate);dihydroxide?
tetrakis(gadolinium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);hexakis(5-(pyridin-4-ylmethylideneamino)quinolin-8-olate);dihydroxide has a molecular weight of 3045.61 g/mol, XLogP of 23.45, 24 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(gadolinium(3+));tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);hexakis(5-(pyridin-4-ylmethylideneamino)quinolin-8-olate);dihydroxide is sourced from PubChem (CID 139172234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).