tetrakis(3-[6-(3-carboxylatophenyl)-2-pyridinyl]benzoate);tetrakis(molybdenum(3+));bis(oxygen(2-))

C76H44Mo4N4O18 — CID 139115032

IUPACtetrakis(3-[6-(3-carboxylatophenyl)-2-pyridinyl]benzoate);tetrakis(molybdenum(3+));bis(oxygen(2-))
SMILESO=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)[O-])c3)n2)c1.O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)[O-])c3)n2)c1.O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)[O-])c3)n2)c1.O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)[O-])c3)n2)c1.[Mo+3].[Mo+3].[Mo+3].[Mo+3].[O-2].[O-2]
InChIInChI=1S/4C19H13NO4.4Mo.2O/c4*21-18(22)14-6-1-4-12(10-14)16-8-3-9-17(20-16)13-5-2-7-15(11-13)19(23)24;;;;;;/h4*1-11H,(H,21,22)(H,23,24);;;;;;/q;;;;4*+3;2*-2/p-8
InChIKeyKQUPZTCNCIHECI-UHFFFAOYSA-F
MW1684.96 g/mol
LogP4.32
Rot. Bonds16

About tetrakis(3-[6-(3-carboxylatophenyl)-2-pyridinyl]benzoate);tetrakis(molybdenum(3+));bis(oxygen(2-))

tetrakis(3-[6-(3-carboxylatophenyl)-2-pyridinyl]benzoate);tetrakis(molybdenum(3+));bis(oxygen(2-)) (PubChem CID 139115032) has the molecular formula C76H44Mo4N4O18 and a molecular weight of 1684.96 g/mol. Its IUPAC name is tetrakis(3-[6-(3-carboxylatophenyl)-2-pyridinyl]benzoate);tetrakis(molybdenum(3+));bis(oxygen(2-)).

Molecular Properties

Compound Nametetrakis(3-[6-(3-carboxylatophenyl)-2-pyridinyl]benzoate);tetrakis(molybdenum(3+));bis(oxygen(2-))
PubChem CID139115032
Molecular FormulaC76H44Mo4N4O18
Molecular Weight1684.96 g/mol
Exact Mass1691.89
IUPAC Nametetrakis(3-[6-(3-carboxylatophenyl)-2-pyridinyl]benzoate);tetrakis(molybdenum(3+));bis(oxygen(2-))
SMILESO=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)[O-])c3)n2)c1.O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)[O-])c3)n2)c1.O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)[O-])c3)n2)c1.O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)[O-])c3)n2)c1.[Mo+3].[Mo+3].[Mo+3].[Mo+3].[O-2].[O-2]
InChIInChI=1S/4C19H13NO4.4Mo.2O/c4*21-18(22)14-6-1-4-12(10-14)16-8-3-9-17(20-16)13-5-2-7-15(11-13)19(23)24;;;;;;/h4*1-11H,(H,21,22)(H,23,24);;;;;;/q;;;;4*+3;2*-2/p-8
InChIKeyKQUPZTCNCIHECI-UHFFFAOYSA-F
XLogP4.32
TPSA429.60 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001684.96
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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Frequently Asked Questions

What is the IUPAC name of tetrakis(3-[6-(3-carboxylatophenyl)-2-pyridinyl]benzoate);tetrakis(molybdenum(3+));bis(oxygen(2-))?
The IUPAC name of tetrakis(3-[6-(3-carboxylatophenyl)-2-pyridinyl]benzoate);tetrakis(molybdenum(3+));bis(oxygen(2-)) (CID 139115032) is tetrakis(3-[6-(3-carboxylatophenyl)-2-pyridinyl]benzoate);tetrakis(molybdenum(3+));bis(oxygen(2-)).
What is the SMILES notation for tetrakis(3-[6-(3-carboxylatophenyl)-2-pyridinyl]benzoate);tetrakis(molybdenum(3+));bis(oxygen(2-))?
The canonical SMILES for tetrakis(3-[6-(3-carboxylatophenyl)-2-pyridinyl]benzoate);tetrakis(molybdenum(3+));bis(oxygen(2-)) is O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)[O-])c3)n2)c1.O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)[O-])c3)n2)c1.O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)[O-])c3)n2)c1.O=C([O-])c1cccc(-c2cccc(-c3cccc(C(=O)[O-])c3)n2)c1.[Mo+3].[Mo+3].[Mo+3].[Mo+3].[O-2].[O-2].
What is the InChIKey of tetrakis(3-[6-(3-carboxylatophenyl)-2-pyridinyl]benzoate);tetrakis(molybdenum(3+));bis(oxygen(2-))?
The InChIKey is KQUPZTCNCIHECI-UHFFFAOYSA-F. The full InChI is InChI=1S/4C19H13NO4.4Mo.2O/c4*21-18(22)14-6-1-4-12(10-14)16-8-3-9-17(20-16)13-5-2-7-15(11-13)19(23)24;;;;;;/h4*1-11H,(H,21,22)(H,23,24);;;;;;/q;;;;4*+3;2*-2/p-8.
What are the key properties of tetrakis(3-[6-(3-carboxylatophenyl)-2-pyridinyl]benzoate);tetrakis(molybdenum(3+));bis(oxygen(2-))?
tetrakis(3-[6-(3-carboxylatophenyl)-2-pyridinyl]benzoate);tetrakis(molybdenum(3+));bis(oxygen(2-)) has a molecular weight of 1684.96 g/mol, XLogP of 4.32, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(3-[6-(3-carboxylatophenyl)-2-pyridinyl]benzoate);tetrakis(molybdenum(3+));bis(oxygen(2-)) is sourced from PubChem (CID 139115032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).