hexakis(3-methoxybenzoate);bis(2-pyridin-2-ylpyridine);bis(terbium(3+))

C68H58N4O18Tb2 — CID 139206112

IUPAChexakis(3-methoxybenzoate);bis(2-pyridin-2-ylpyridine);bis(terbium(3+))
SMILESCOc1cccc(C(=O)[O-])c1.COc1cccc(C(=O)[O-])c1.COc1cccc(C(=O)[O-])c1.COc1cccc(C(=O)[O-])c1.COc1cccc(C(=O)[O-])c1.COc1cccc(C(=O)[O-])c1.[Tb+3].[Tb+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.6C8H8O3.2Tb/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;6*1-11-7-4-2-3-6(5-7)8(9)10;;/h2*1-8H;6*2-5H,1H3,(H,9,10);;/q;;;;;;;;2*+3/p-6
InChIKeySFIVZDPTYVVXIC-UHFFFAOYSA-H
MW1537.07 g/mol
LogP4.64
Rot. Bonds14

About hexakis(3-methoxybenzoate);bis(2-pyridin-2-ylpyridine);bis(terbium(3+))

hexakis(3-methoxybenzoate);bis(2-pyridin-2-ylpyridine);bis(terbium(3+)) (PubChem CID 139206112) has the molecular formula C68H58N4O18Tb2 and a molecular weight of 1537.07 g/mol. Its IUPAC name is hexakis(3-methoxybenzoate);bis(2-pyridin-2-ylpyridine);bis(terbium(3+)).

Molecular Properties

Compound Namehexakis(3-methoxybenzoate);bis(2-pyridin-2-ylpyridine);bis(terbium(3+))
PubChem CID139206112
Molecular FormulaC68H58N4O18Tb2
Molecular Weight1537.07 g/mol
Exact Mass1536.23
IUPAC Namehexakis(3-methoxybenzoate);bis(2-pyridin-2-ylpyridine);bis(terbium(3+))
SMILESCOc1cccc(C(=O)[O-])c1.COc1cccc(C(=O)[O-])c1.COc1cccc(C(=O)[O-])c1.COc1cccc(C(=O)[O-])c1.COc1cccc(C(=O)[O-])c1.COc1cccc(C(=O)[O-])c1.[Tb+3].[Tb+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.6C8H8O3.2Tb/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;6*1-11-7-4-2-3-6(5-7)8(9)10;;/h2*1-8H;6*2-5H,1H3,(H,9,10);;/q;;;;;;;;2*+3/p-6
InChIKeySFIVZDPTYVVXIC-UHFFFAOYSA-H
XLogP4.64
TPSA347.72 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001537.07
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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Related Compounds

Bis[(mu-O,O'-salicylato)(1,10-phenanthroline)copper(II)], acetylsalicylic acid solvate, diaqua solvate
CID 139056948
Tetra-mu-benzoato-bis[benzoato(2,2-bipyridyl)terbium(III)]
CID 139070079
p-Methoxybenzoate phenanthroline terbium
CID 139077371
(2,2'-Bipyridine-kappa^2^N,N')bis(3-methoxybenzoato-kappa^2^O^1^,O^1'^)copper(II) monohydrate
CID 139080745
Tetrakis[mu-3-(3-hydroxyphenyl)propenoato]bis{aqua(2,2'-bipyridine)[3-(3-hydroxyphenyl)propenoato]neodymium(III)} 2,2'-bipyridine disolvate dihydrate
CID 139082651
Hexakis(2-bromo-5-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline)
CID 139166779
Hexakis(2-bromo-5-methoxybenzoate);bis(1,10-phenanthroline);bis(samarium(3+))
CID 139166780
Copper;bis(3-hydroxybenzoate);methanol;4-phenyl-2,6-dipyridin-2-ylpyridine
CID 139168096
Bis(acetonitrile);bis(manganese(3+));bis(3-methoxybenzoate);oxygen(2-);bis(2-pyridin-2-ylpyridine);dinitrate
CID 139168657
Bis(manganese(2+));bis(4-methoxybenzoate);tetrakis(2-pyridin-2-ylpyridine);diperchlorate
CID 139169985
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

Frequently Asked Questions

What is the IUPAC name of hexakis(3-methoxybenzoate);bis(2-pyridin-2-ylpyridine);bis(terbium(3+))?
The IUPAC name of hexakis(3-methoxybenzoate);bis(2-pyridin-2-ylpyridine);bis(terbium(3+)) (CID 139206112) is hexakis(3-methoxybenzoate);bis(2-pyridin-2-ylpyridine);bis(terbium(3+)).
What is the SMILES notation for hexakis(3-methoxybenzoate);bis(2-pyridin-2-ylpyridine);bis(terbium(3+))?
The canonical SMILES for hexakis(3-methoxybenzoate);bis(2-pyridin-2-ylpyridine);bis(terbium(3+)) is COc1cccc(C(=O)[O-])c1.COc1cccc(C(=O)[O-])c1.COc1cccc(C(=O)[O-])c1.COc1cccc(C(=O)[O-])c1.COc1cccc(C(=O)[O-])c1.COc1cccc(C(=O)[O-])c1.[Tb+3].[Tb+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of hexakis(3-methoxybenzoate);bis(2-pyridin-2-ylpyridine);bis(terbium(3+))?
The InChIKey is SFIVZDPTYVVXIC-UHFFFAOYSA-H. The full InChI is InChI=1S/2C10H8N2.6C8H8O3.2Tb/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;6*1-11-7-4-2-3-6(5-7)8(9)10;;/h2*1-8H;6*2-5H,1H3,(H,9,10);;/q;;;;;;;;2*+3/p-6.
What are the key properties of hexakis(3-methoxybenzoate);bis(2-pyridin-2-ylpyridine);bis(terbium(3+))?
hexakis(3-methoxybenzoate);bis(2-pyridin-2-ylpyridine);bis(terbium(3+)) has a molecular weight of 1537.07 g/mol, XLogP of 4.64, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(3-methoxybenzoate);bis(2-pyridin-2-ylpyridine);bis(terbium(3+)) is sourced from PubChem (CID 139206112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).