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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Related Compounds

[Mo2(3,3'-(naphthalene-2,7-diyl)dibenzoate)2]2
CID 70701316
[Cu2(3,3'-(1,8-naphthyridine-2,7-diyl)dibenzoate)2]2
CID 70701317
Tetrakis(mu-2-phenylquinoline-4-carboxylato-kappa^2^O:O')bis[(methanol-kappaO)copper(II)]
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Dicopper;tetrakis(acridine-9-carboxylate);methanol
CID 139129960
Diaquatetrakis(mu-2-phenylquinoline-4-carboxylato-kappa^2^O:O')dicopper(II)(Cu-Cu)
CID 168308893
Tetrakis(3-[3-(2-carboxylato-2-methylpropyl)phenyl]-2,2-dimethylpropanoate);tetrakis(2,6-dimethylpyridine);tetrakis(rhodium(2+))
CID 168338480
CID 58584369
CID 58584369
CID 58584373
CID 58584373
Bis(2-[4,5-bis(2-carboxylatophenyl)-6-pyridin-2-yl-3-pyridinyl]benzoate);bis(terbium(3+))
CID 157108242
Trimethyl 40,42,44-triazaheptacyclo[33.3.1.12,6.17,11.114,18.121,25.128,32]tetratetraconta-1(38),2(44),3,5,7,9,11(43),14,16,18(42),21,23,25(41),28(40),29,31,35(39),36-octadecaen-12,19,26,33-tetrayne-9,23,37-tricarboxylate
CID 101161597
Tetramethyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate
CID 102019199
Tetrabutyl 57,59,61,63-tetrazanonacyclo[51.3.1.14,8.111,15.118,22.125,29.132,36.139,43.146,50]tetrahexaconta-1(57),4(64),5,7,11(63),12,14,18(62),19,21,25(61),26,28,32,34,36(60),39,41,43(59),46,48,50(58),53,55-tetracosaen-2,9,16,23,30,37,44,51-octayne-6,20,34,48-tetracarboxylate
CID 102374153

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).