hexakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(2-pyridin-2-ylpyridine)

C74H70N4Nd2O24 — CID 139206084

IUPAChexakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(2-pyridin-2-ylpyridine)
SMILESCOc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.[Nd+3].[Nd+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.6C9H10O4.2Nd/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;6*1-12-7-5-3-4-6(9(10)11)8(7)13-2;;/h2*1-8H;6*3-5H,1-2H3,(H,10,11);;/q;;;;;;;;2*+3/p-6
InChIKeyPNHJQGLFEDUOAX-UHFFFAOYSA-H
MW1687.86 g/mol
LogP4.69
Rot. Bonds20

About hexakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(2-pyridin-2-ylpyridine)

hexakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(2-pyridin-2-ylpyridine) (PubChem CID 139206084) has the molecular formula C74H70N4Nd2O24 and a molecular weight of 1687.86 g/mol. Its IUPAC name is hexakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(2-pyridin-2-ylpyridine).

Molecular Properties

Compound Namehexakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(2-pyridin-2-ylpyridine)
PubChem CID139206084
Molecular FormulaC74H70N4Nd2O24
Molecular Weight1687.86 g/mol
Exact Mass1682.25
IUPAC Namehexakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(2-pyridin-2-ylpyridine)
SMILESCOc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.[Nd+3].[Nd+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.6C9H10O4.2Nd/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;6*1-12-7-5-3-4-6(9(10)11)8(7)13-2;;/h2*1-8H;6*3-5H,1-2H3,(H,10,11);;/q;;;;;;;;2*+3/p-6
InChIKeyPNHJQGLFEDUOAX-UHFFFAOYSA-H
XLogP4.69
TPSA403.10 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001687.86
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

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Related Compounds

Bis[(mu-O,O'-salicylato)(1,10-phenanthroline)copper(II)], acetylsalicylic acid solvate, diaqua solvate
CID 139056948
copper;ethoxyethane;2-phenylchromenylium-3,4-diolate;1-(6-phenyl-2-pyridinyl)-N-[(6-phenyl-2-pyridinyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;perchlorate
CID 139131543
Bis(acetonitrile);bis(manganese(3+));bis(3-methoxybenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate
CID 139168657
Bis(manganese(2+));bis(2-methoxybenzoate);tetrakis(2-pyridin-2-ylpyridine);diperchlorate
CID 139169987
Bis(manganese(2+));bis(3-methoxybenzoate);tetrakis(2-pyridin-2-ylpyridine);diperchlorate
CID 139169988
Hexakis(3-methoxybenzoate);bis(2-pyridin-2-ylpyridine);bis(terbium(3+))
CID 139206112
Tetrakis(2,3-dimethoxybenzoate);bis(2-pyridin-2-ylpyridine);bis(terbium(3+));dinitrate
CID 139206134
Tetrakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline);dinitrate
CID 139206226
bis(1,10-phenanthroline)bis(mu-2-methoxybenzoato-O,O')-bis(mu-2-methoxybenzoato-O,O':O')dinitrato-dineodymium(III)
CID 139206760
Dioxidanium;dizinc;bis(3-(3-carboxylatophenoxy)-5-(3-carboxyphenoxy)benzoate);bis(2-pyridin-2-ylpyridine)
CID 168341502
Dioxidanium;bis(3-(3-carboxylatophenoxy)-5-(3-carboxyphenoxy)benzoate);bis(manganese(2+));bis(2-pyridin-2-ylpyridine)
CID 168341844
Dicopper;dioxidanium;bis(5-methoxybenzene-1,3-dicarboxylate);bis(2-pyridin-2-ylpyridine);dihydrate
CID 168344200

Frequently Asked Questions

What is the IUPAC name of hexakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(2-pyridin-2-ylpyridine)?
The IUPAC name of hexakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(2-pyridin-2-ylpyridine) (CID 139206084) is hexakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(2-pyridin-2-ylpyridine).
What is the SMILES notation for hexakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(2-pyridin-2-ylpyridine)?
The canonical SMILES for hexakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(2-pyridin-2-ylpyridine) is COc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.COc1cccc(C(=O)[O-])c1OC.[Nd+3].[Nd+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of hexakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(2-pyridin-2-ylpyridine)?
The InChIKey is PNHJQGLFEDUOAX-UHFFFAOYSA-H. The full InChI is InChI=1S/2C10H8N2.6C9H10O4.2Nd/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;6*1-12-7-5-3-4-6(9(10)11)8(7)13-2;;/h2*1-8H;6*3-5H,1-2H3,(H,10,11);;/q;;;;;;;;2*+3/p-6.
What are the key properties of hexakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(2-pyridin-2-ylpyridine)?
hexakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(2-pyridin-2-ylpyridine) has a molecular weight of 1687.86 g/mol, XLogP of 4.69, 20 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2,3-dimethoxybenzoate);bis(neodymium(3+));bis(2-pyridin-2-ylpyridine) is sourced from PubChem (CID 139206084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).