dizinc;tetrakis(anthracene-9-carboxylate);bis(1,10-phenanthroline);hydrate

C84H54N4O9Zn2 — CID 139194538

IUPACdizinc;tetrakis(anthracene-9-carboxylate);bis(1,10-phenanthroline);hydrate
SMILESO.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.[Zn+2].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/4C15H10O2.2C12H8N2.H2O.2Zn/c4*16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h4*1-9H,(H,16,17);2*1-8H;1H2;;/q;;;;;;;2*+2/p-4
InChIKeyCLFCZGXPBIVTAH-UHFFFAOYSA-J
MW1394.15 g/mol
LogP14.16
Rot. Bonds4

About dizinc;tetrakis(anthracene-9-carboxylate);bis(1,10-phenanthroline);hydrate

dizinc;tetrakis(anthracene-9-carboxylate);bis(1,10-phenanthroline);hydrate (PubChem CID 139194538) has the molecular formula C84H54N4O9Zn2 and a molecular weight of 1394.15 g/mol. Its IUPAC name is dizinc;tetrakis(anthracene-9-carboxylate);bis(1,10-phenanthroline);hydrate.

Molecular Properties

Compound Namedizinc;tetrakis(anthracene-9-carboxylate);bis(1,10-phenanthroline);hydrate
PubChem CID139194538
Molecular FormulaC84H54N4O9Zn2
Molecular Weight1394.15 g/mol
Exact Mass1390.25
IUPAC Namedizinc;tetrakis(anthracene-9-carboxylate);bis(1,10-phenanthroline);hydrate
SMILESO.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.[Zn+2].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/4C15H10O2.2C12H8N2.H2O.2Zn/c4*16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h4*1-9H,(H,16,17);2*1-8H;1H2;;/q;;;;;;;2*+2/p-4
InChIKeyCLFCZGXPBIVTAH-UHFFFAOYSA-J
XLogP14.16
TPSA243.58 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.15
LogP ≤ 514.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

bis(neodymium(3+));hexakis((Z)-4,4,5,5,5-pentafluoro-1-naphthalen-2-yl-1-oxopent-2-en-3-olate);bis(1,10-phenanthroline)
CID 139149220
Tetraoxidanium;bis(4-[2-(4-carboxylatophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoate);bis(nickel(2+));bis(2-pyridin-2-ylpyridine)
CID 168354232
4,7-Diphenyl-1,10-phenanthroline;europium;2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone
CID 20606786
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;4,7-diphenyl-1,10-phenanthroline;europium;bis(2,2,2-trifluoro-1-(1-hydroxy-3,4-dihydroanthracen-2-yl)ethanone)
CID 159325588
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
ZINC phenanthrolinate
CID 129680858
Vanadium phenanthrolinate
CID 129794847
Cobalt(II) phenanthroline-benzoate
CID 129865376
tris((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);1,10-phenanthroline;ytterbium(3+)
CID 139039575
copper;(2R)-2-[(1S)-1,2-dicarboxyethyl]butanedioate;bis(1,10-phenanthroline);pentahydrate
CID 139044159
Bis(1,10-phenanthroline-kappa^2^N,N')platinum(II) bis(3-carboxybenzenesulfonate) dihydrate
CID 139048094

Frequently Asked Questions

What is the IUPAC name of dizinc;tetrakis(anthracene-9-carboxylate);bis(1,10-phenanthroline);hydrate?
The IUPAC name of dizinc;tetrakis(anthracene-9-carboxylate);bis(1,10-phenanthroline);hydrate (CID 139194538) is dizinc;tetrakis(anthracene-9-carboxylate);bis(1,10-phenanthroline);hydrate.
What is the SMILES notation for dizinc;tetrakis(anthracene-9-carboxylate);bis(1,10-phenanthroline);hydrate?
The canonical SMILES for dizinc;tetrakis(anthracene-9-carboxylate);bis(1,10-phenanthroline);hydrate is O.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1c2ccccc2cc2ccccc12.[Zn+2].[Zn+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of dizinc;tetrakis(anthracene-9-carboxylate);bis(1,10-phenanthroline);hydrate?
The InChIKey is CLFCZGXPBIVTAH-UHFFFAOYSA-J. The full InChI is InChI=1S/4C15H10O2.2C12H8N2.H2O.2Zn/c4*16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;;;/h4*1-9H,(H,16,17);2*1-8H;1H2;;/q;;;;;;;2*+2/p-4.
What are the key properties of dizinc;tetrakis(anthracene-9-carboxylate);bis(1,10-phenanthroline);hydrate?
dizinc;tetrakis(anthracene-9-carboxylate);bis(1,10-phenanthroline);hydrate has a molecular weight of 1394.15 g/mol, XLogP of 14.16, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;tetrakis(anthracene-9-carboxylate);bis(1,10-phenanthroline);hydrate is sourced from PubChem (CID 139194538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).