dizinc;bis(acetonitrile);methanolate;tetrakis(2-methoxy-6-methoxycarbonylphenolate);bis(terbium(3+));tetranitrate

C42H48N6O30Tb2Zn2 — CID 139172743

IUPACdizinc;bis(acetonitrile);methanolate;tetrakis(2-methoxy-6-methoxycarbonylphenolate);bis(terbium(3+));tetranitrate
SMILESCC#N.CC#N.COC(=O)c1cccc(OC)c1[O-].COC(=O)c1cccc(OC)c1[O-].COC(=O)c1cccc(OC)c1[O-].COC(=O)c1cccc(OC)c1[O-].C[O-].C[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Tb+3].[Tb+3].[Zn+2].[Zn+2]
InChIInChI=1S/4C9H10O4.2C2H3N.2CH3O.4NO3.2Tb.2Zn/c4*1-12-7-5-3-4-6(8(7)10)9(11)13-2;2*1-2-3;2*1-2;4*2-1(3)4;;;;/h4*3-5,10H,1-2H3;2*1H3;2*1H3;;;;;;;;/q;;;;;;6*-1;2*+3;2*+2/p-4
InChIKeyDHJQJWGYJJFCIN-UHFFFAOYSA-J
MW1565.49 g/mol
LogP0.27
Rot. Bonds8

About dizinc;bis(acetonitrile);methanolate;tetrakis(2-methoxy-6-methoxycarbonylphenolate);bis(terbium(3+));tetranitrate

dizinc;bis(acetonitrile);methanolate;tetrakis(2-methoxy-6-methoxycarbonylphenolate);bis(terbium(3+));tetranitrate (PubChem CID 139172743) has the molecular formula C42H48N6O30Tb2Zn2 and a molecular weight of 1565.49 g/mol. Its IUPAC name is dizinc;bis(acetonitrile);methanolate;tetrakis(2-methoxy-6-methoxycarbonylphenolate);bis(terbium(3+));tetranitrate.

Molecular Properties

Compound Namedizinc;bis(acetonitrile);methanolate;tetrakis(2-methoxy-6-methoxycarbonylphenolate);bis(terbium(3+));tetranitrate
PubChem CID139172743
Molecular FormulaC42H48N6O30Tb2Zn2
Molecular Weight1565.49 g/mol
Exact Mass1561.95
IUPAC Namedizinc;bis(acetonitrile);methanolate;tetrakis(2-methoxy-6-methoxycarbonylphenolate);bis(terbium(3+));tetranitrate
SMILESCC#N.CC#N.COC(=O)c1cccc(OC)c1[O-].COC(=O)c1cccc(OC)c1[O-].COC(=O)c1cccc(OC)c1[O-].COC(=O)c1cccc(OC)c1[O-].C[O-].C[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Tb+3].[Tb+3].[Zn+2].[Zn+2]
InChIInChI=1S/4C9H10O4.2C2H3N.2CH3O.4NO3.2Tb.2Zn/c4*1-12-7-5-3-4-6(8(7)10)9(11)13-2;2*1-2-3;2*1-2;4*2-1(3)4;;;;/h4*3-5,10H,1-2H3;2*1H3;2*1H3;;;;;;;;/q;;;;;;6*-1;2*+3;2*+2/p-4
InChIKeyDHJQJWGYJJFCIN-UHFFFAOYSA-J
XLogP0.27
TPSA592.86 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001565.49
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dizinc;bis(acetonitrile);tetrakis(2-methoxy-6-methoxycarbonylphenolate);bis(ytterbium(3+));dihydroxide;tetranitrate
CID 139172742
calcium bis(2-carboxy-6-methoxyphenolate)
CID 158722601
dizinc;acetonitrile;lanthanum(3+);bis(2-methoxy-6-[2-[(3-methoxy-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diisothiocyanate;nitrate
CID 139167142
methyl 3-methoxy-2-methylbenzoate
CID 12527049
ethane;methyl 2-methoxybenzoate
CID 178037044
methyl 5-cyano-8-methoxynaphthalene-1-carboxylate
CID 70552913
methyl 2-(2-methoxyphenyl)-3-nitrobenzoate
CID 22740443
methyl 2-chloro-3-methoxybenzoate
CID 10262208
methyl 2-(1-bromoethenyl)-3-methoxybenzoate
CID 101402168
methyl 2-(2,6-dimethoxybenzoyl)benzoate
CID 71397959
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
2-O-(2,6-dimethoxyphenyl) 1-O-methyl benzene-1,2-dicarboxylate
CID 6424506

Frequently Asked Questions

What is the IUPAC name of dizinc;bis(acetonitrile);methanolate;tetrakis(2-methoxy-6-methoxycarbonylphenolate);bis(terbium(3+));tetranitrate?
The IUPAC name of dizinc;bis(acetonitrile);methanolate;tetrakis(2-methoxy-6-methoxycarbonylphenolate);bis(terbium(3+));tetranitrate (CID 139172743) is dizinc;bis(acetonitrile);methanolate;tetrakis(2-methoxy-6-methoxycarbonylphenolate);bis(terbium(3+));tetranitrate.
What is the SMILES notation for dizinc;bis(acetonitrile);methanolate;tetrakis(2-methoxy-6-methoxycarbonylphenolate);bis(terbium(3+));tetranitrate?
The canonical SMILES for dizinc;bis(acetonitrile);methanolate;tetrakis(2-methoxy-6-methoxycarbonylphenolate);bis(terbium(3+));tetranitrate is CC#N.CC#N.COC(=O)c1cccc(OC)c1[O-].COC(=O)c1cccc(OC)c1[O-].COC(=O)c1cccc(OC)c1[O-].COC(=O)c1cccc(OC)c1[O-].C[O-].C[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Tb+3].[Tb+3].[Zn+2].[Zn+2].
What is the InChIKey of dizinc;bis(acetonitrile);methanolate;tetrakis(2-methoxy-6-methoxycarbonylphenolate);bis(terbium(3+));tetranitrate?
The InChIKey is DHJQJWGYJJFCIN-UHFFFAOYSA-J. The full InChI is InChI=1S/4C9H10O4.2C2H3N.2CH3O.4NO3.2Tb.2Zn/c4*1-12-7-5-3-4-6(8(7)10)9(11)13-2;2*1-2-3;2*1-2;4*2-1(3)4;;;;/h4*3-5,10H,1-2H3;2*1H3;2*1H3;;;;;;;;/q;;;;;;6*-1;2*+3;2*+2/p-4.
What are the key properties of dizinc;bis(acetonitrile);methanolate;tetrakis(2-methoxy-6-methoxycarbonylphenolate);bis(terbium(3+));tetranitrate?
dizinc;bis(acetonitrile);methanolate;tetrakis(2-methoxy-6-methoxycarbonylphenolate);bis(terbium(3+));tetranitrate has a molecular weight of 1565.49 g/mol, XLogP of 0.27, 8 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for dizinc;bis(acetonitrile);methanolate;tetrakis(2-methoxy-6-methoxycarbonylphenolate);bis(terbium(3+));tetranitrate is sourced from PubChem (CID 139172743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).