tetrakis(4-methylbenzoate);bis(nickel(2+));bis(1,10-phenanthroline);hydrate

C56H46N4Ni2O9 — CID 139074951

IUPACtetrakis(4-methylbenzoate);bis(nickel(2+));bis(1,10-phenanthroline);hydrate
SMILESCc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.O.[Ni+2].[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.4C8H8O2.2Ni.H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*1-6-2-4-7(5-3-6)8(9)10;;;/h2*1-8H;4*2-5H,1H3,(H,9,10);;;1H2/q;;;;;;2*+2;/p-4
InChIKeyQZFSHGXQOVVUTF-UHFFFAOYSA-J
MW1036.39 g/mol
LogP6.17
Rot. Bonds4

About tetrakis(4-methylbenzoate);bis(nickel(2+));bis(1,10-phenanthroline);hydrate

tetrakis(4-methylbenzoate);bis(nickel(2+));bis(1,10-phenanthroline);hydrate (PubChem CID 139074951) has the molecular formula C56H46N4Ni2O9 and a molecular weight of 1036.39 g/mol. Its IUPAC name is tetrakis(4-methylbenzoate);bis(nickel(2+));bis(1,10-phenanthroline);hydrate.

Molecular Properties

Compound Nametetrakis(4-methylbenzoate);bis(nickel(2+));bis(1,10-phenanthroline);hydrate
PubChem CID139074951
Molecular FormulaC56H46N4Ni2O9
Molecular Weight1036.39 g/mol
Exact Mass1034.20
IUPAC Nametetrakis(4-methylbenzoate);bis(nickel(2+));bis(1,10-phenanthroline);hydrate
SMILESCc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.O.[Ni+2].[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.4C8H8O2.2Ni.H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*1-6-2-4-7(5-3-6)8(9)10;;;/h2*1-8H;4*2-5H,1H3,(H,9,10);;;1H2/q;;;;;;2*+2;/p-4
InChIKeyQZFSHGXQOVVUTF-UHFFFAOYSA-J
XLogP6.17
TPSA243.58 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001036.39
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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
4,4'-(1,10-Phenanthroline-3,8-diyl)dibenzoic acid
CID 91392357
Dimethyl 4,4'-(1,10-phenanthroline-3,8-diyl)dibenzoate
CID 129280113
Tris(dibenzoylmethane)phenanthroline europium(III)
CID 156619803
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;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
Iron(II) phenanthrolinate
CID 14491537
ZINC phenanthrolinate
CID 129680858
Copper phenanthrolinate
CID 129735529
Copper(i) bis(1,10-phenanthrolinate)
CID 129761104
Iron(III) tris-(1,10-phenanthrolinate)
CID 129761151
Vanadium phenanthrolinate
CID 129794847

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-methylbenzoate);bis(nickel(2+));bis(1,10-phenanthroline);hydrate?
The IUPAC name of tetrakis(4-methylbenzoate);bis(nickel(2+));bis(1,10-phenanthroline);hydrate (CID 139074951) is tetrakis(4-methylbenzoate);bis(nickel(2+));bis(1,10-phenanthroline);hydrate.
What is the SMILES notation for tetrakis(4-methylbenzoate);bis(nickel(2+));bis(1,10-phenanthroline);hydrate?
The canonical SMILES for tetrakis(4-methylbenzoate);bis(nickel(2+));bis(1,10-phenanthroline);hydrate is Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.O.[Ni+2].[Ni+2].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of tetrakis(4-methylbenzoate);bis(nickel(2+));bis(1,10-phenanthroline);hydrate?
The InChIKey is QZFSHGXQOVVUTF-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H8N2.4C8H8O2.2Ni.H2O/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;4*1-6-2-4-7(5-3-6)8(9)10;;;/h2*1-8H;4*2-5H,1H3,(H,9,10);;;1H2/q;;;;;;2*+2;/p-4.
What are the key properties of tetrakis(4-methylbenzoate);bis(nickel(2+));bis(1,10-phenanthroline);hydrate?
tetrakis(4-methylbenzoate);bis(nickel(2+));bis(1,10-phenanthroline);hydrate has a molecular weight of 1036.39 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-methylbenzoate);bis(nickel(2+));bis(1,10-phenanthroline);hydrate is sourced from PubChem (CID 139074951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).