hexakis(2-bromo-5-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline)

C72H52Br6N4Nd2O18 — CID 139166779

IUPAChexakis(2-bromo-5-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline)
SMILESCOc1ccc(Br)c(C(=O)[O-])c1.COc1ccc(Br)c(C(=O)[O-])c1.COc1ccc(Br)c(C(=O)[O-])c1.COc1ccc(Br)c(C(=O)[O-])c1.COc1ccc(Br)c(C(=O)[O-])c1.COc1ccc(Br)c(C(=O)[O-])c1.[Nd+3].[Nd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C8H7BrO3.2Nd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-12-5-2-3-7(9)6(4-5)8(10)11;;/h2*1-8H;6*2-4H,1H3,(H,10,11);;/q;;;;;;;;2*+3/p-6
InChIKeyYFOYOQWUZZINIA-UHFFFAOYSA-H
MW2029.12 g/mol
LogP10.49
Rot. Bonds12

About hexakis(2-bromo-5-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline)

hexakis(2-bromo-5-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline) (PubChem CID 139166779) has the molecular formula C72H52Br6N4Nd2O18 and a molecular weight of 2029.12 g/mol. Its IUPAC name is hexakis(2-bromo-5-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline).

Molecular Properties

Compound Namehexakis(2-bromo-5-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline)
PubChem CID139166779
Molecular FormulaC72H52Br6N4Nd2O18
Molecular Weight2029.12 g/mol
Exact Mass2017.65
IUPAC Namehexakis(2-bromo-5-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline)
SMILESCOc1ccc(Br)c(C(=O)[O-])c1.COc1ccc(Br)c(C(=O)[O-])c1.COc1ccc(Br)c(C(=O)[O-])c1.COc1ccc(Br)c(C(=O)[O-])c1.COc1ccc(Br)c(C(=O)[O-])c1.COc1ccc(Br)c(C(=O)[O-])c1.[Nd+3].[Nd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C8H7BrO3.2Nd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-12-5-2-3-7(9)6(4-5)8(10)11;;/h2*1-8H;6*2-4H,1H3,(H,10,11);;/q;;;;;;;;2*+3/p-6
InChIKeyYFOYOQWUZZINIA-UHFFFAOYSA-H
XLogP10.49
TPSA347.72 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds12
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002029.12
LogP ≤ 510.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

p-Methoxybenzoate phenanthroline terbium
CID 139077371
Tetrakis(mu~2~-3,4-dimethoxyphenylacetato)-kappa^3^O,O':O'; kappa^3^O:O:O';kappa^2^O:O'; kappa^2^O:O'-bis[(3,4-dimethoxyphenylacetato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N)thulium(III)]
CID 139078126
Tetrakis(mu-3,4-dimethoxyphenylacetato)bis[(3,4-dimethoxyphenylacetato)(1,10-phenanthroline)dysprosium(III)]
CID 139078495
Tetrakis[mu-2-(3,4-dimethoxyphenyl)acetato]-kappa^4^O:O'; kappa^3^O,O':O;kappa^3^O:O,O'-bis{[2-(3,4-dimethoxyphenyl)acetato-kappa^2^O,O'](1,10-phenanthroline-kappa^2^N,N')samarium(III)}
CID 139079627
Tetrakis(mu-3,4-dimethoxyphenylacetato)bis[(3,4-dimethoxyphenylacetato)(1,10-phenanthroline)holmium(III)]
CID 139079875
Tetrakis[mu-2-(3,4-dimethoxyphenyl)acetato]-kappa^3^O^1^,O^1'^:O^1^; kappa^3^O^1^:O^1^,O^1'^;kappa^4^O^1^:O^1'^-bis{[2-(3,4-dimethoxyphenyl)acetato-kappa^2^O^1^,O^1'^](1,10-phenanthroline-kappa^2^N,N')erbium(III)}
CID 139079890
Hexakis(2-bromo-5-methoxybenzoate);bis(1,10-phenanthroline);bis(samarium(3+))
CID 139166780
tris(N,N-dimethylformamide);bis(europium(3+));hexakis((2S)-2-(6-methoxynaphthalen-2-yl)propanoate);bis(1,10-phenanthroline);hydrate
CID 139173988
tris(N,N-dimethylformamide);hexakis((2R)-2-(6-methoxynaphthalen-2-yl)propanoate);bis(1,10-phenanthroline);bis(terbium(3+));hydrate
CID 139173989
tris(N,N-dimethylformamide);bis(dysprosium(3+));hexakis((2S)-2-(6-methoxynaphthalen-2-yl)propanoate);bis(1,10-phenanthroline);hydrate
CID 139173990
tris(N,N-dimethylformamide);bis(europium(3+));hexakis((2R)-2-(6-methoxynaphthalen-2-yl)propanoate);bis(1,10-phenanthroline);hydrate
CID 139173991
tris(N,N-dimethylformamide);hexakis((2S)-2-(6-methoxynaphthalen-2-yl)propanoate);bis(1,10-phenanthroline);bis(terbium(3+));hydrate
CID 139173992

Frequently Asked Questions

What is the IUPAC name of hexakis(2-bromo-5-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline)?
The IUPAC name of hexakis(2-bromo-5-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline) (CID 139166779) is hexakis(2-bromo-5-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline).
What is the SMILES notation for hexakis(2-bromo-5-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline)?
The canonical SMILES for hexakis(2-bromo-5-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline) is COc1ccc(Br)c(C(=O)[O-])c1.COc1ccc(Br)c(C(=O)[O-])c1.COc1ccc(Br)c(C(=O)[O-])c1.COc1ccc(Br)c(C(=O)[O-])c1.COc1ccc(Br)c(C(=O)[O-])c1.COc1ccc(Br)c(C(=O)[O-])c1.[Nd+3].[Nd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of hexakis(2-bromo-5-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline)?
The InChIKey is YFOYOQWUZZINIA-UHFFFAOYSA-H. The full InChI is InChI=1S/2C12H8N2.6C8H7BrO3.2Nd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-12-5-2-3-7(9)6(4-5)8(10)11;;/h2*1-8H;6*2-4H,1H3,(H,10,11);;/q;;;;;;;;2*+3/p-6.
What are the key properties of hexakis(2-bromo-5-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline)?
hexakis(2-bromo-5-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline) has a molecular weight of 2029.12 g/mol, XLogP of 10.49, 12 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2-bromo-5-methoxybenzoate);bis(neodymium(3+));bis(1,10-phenanthroline) is sourced from PubChem (CID 139166779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).