hexakis(2-(3,4-dimethoxyphenyl)acetate);bis(1,10-phenanthroline);bis(samarium(3+))

C84H82N4O24Sm2 — CID 139079627

IUPAChexakis(2-(3,4-dimethoxyphenyl)acetate);bis(1,10-phenanthroline);bis(samarium(3+))
SMILESCOc1ccc(CC(=O)[O-])cc1OC.COc1ccc(CC(=O)[O-])cc1OC.COc1ccc(CC(=O)[O-])cc1OC.COc1ccc(CC(=O)[O-])cc1OC.COc1ccc(CC(=O)[O-])cc1OC.COc1ccc(CC(=O)[O-])cc1OC.[Sm+3].[Sm+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C10H12O4.2Sm/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-13-8-4-3-7(6-10(11)12)5-9(8)14-2;;/h2*1-8H;6*3-5H,6H2,1-2H3,(H,11,12);;/q;;;;;;;;2*+3/p-6
InChIKeyMLKNWGXZWPUQDY-UHFFFAOYSA-H
MW1832.30 g/mol
LogP5.54
Rot. Bonds24

About hexakis(2-(3,4-dimethoxyphenyl)acetate);bis(1,10-phenanthroline);bis(samarium(3+))

hexakis(2-(3,4-dimethoxyphenyl)acetate);bis(1,10-phenanthroline);bis(samarium(3+)) (PubChem CID 139079627) has the molecular formula C84H82N4O24Sm2 and a molecular weight of 1832.30 g/mol. Its IUPAC name is hexakis(2-(3,4-dimethoxyphenyl)acetate);bis(1,10-phenanthroline);bis(samarium(3+)).

Molecular Properties

Compound Namehexakis(2-(3,4-dimethoxyphenyl)acetate);bis(1,10-phenanthroline);bis(samarium(3+))
PubChem CID139079627
Molecular FormulaC84H82N4O24Sm2
Molecular Weight1832.30 g/mol
Exact Mass1834.37
IUPAC Namehexakis(2-(3,4-dimethoxyphenyl)acetate);bis(1,10-phenanthroline);bis(samarium(3+))
SMILESCOc1ccc(CC(=O)[O-])cc1OC.COc1ccc(CC(=O)[O-])cc1OC.COc1ccc(CC(=O)[O-])cc1OC.COc1ccc(CC(=O)[O-])cc1OC.COc1ccc(CC(=O)[O-])cc1OC.COc1ccc(CC(=O)[O-])cc1OC.[Sm+3].[Sm+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C10H12O4.2Sm/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-13-8-4-3-7(6-10(11)12)5-9(8)14-2;;/h2*1-8H;6*3-5H,6H2,1-2H3,(H,11,12);;/q;;;;;;;;2*+3/p-6
InChIKeyMLKNWGXZWPUQDY-UHFFFAOYSA-H
XLogP5.54
TPSA403.10 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001832.30
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Related Compounds

Di-mu-oxido-bis[(4-formyl-2-methoxyphenolato-kappaO^1^)oxido(1,10-phenanthroline-kappa^2^N,N')vanadium(V)]
CID 139077252
p-Methoxybenzoate phenanthroline terbium
CID 139077371
Bis(3,4-dimethoxybenzoato-kappa^2^O,O')(1,10-phenanthroline-kappa^2^N,N')copper(II)
CID 139078097
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-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
[N-(3-Methoxy-2-oxidobenzylidene-kappaO^2^)leucinato-kappa^2^N,O](1,10-phenanthroline-kappa^2^N,N')copper(II) monohydrate
CID 139080235
Tetrakis(mu-2-phenoxypropionato)-kappa^3^O,O':O'; kappa^3^O:O,O';kappa^4^O:O'-bis[(1,10-phenanthroline-kappa^2^N,N')(2-phenoxypropionato-kappa^2^O,O')terbium(III)]
CID 139081857
Tetrakis(mu-2-phenoxypropionato)-kappa^3^O,O':O'; kappa^3^O:O,O',kappa^4^O:O'-bis[(1,10-phenanthroline-kappa^2^N,N')(2-phenoxypropionato-kappa^2^O,O')dysprosium(III)]
CID 139081865
Tetrakis(mu-2-phenoxypropionato)-kappa^3^O,O':O'; kappa^3^O:O,O',kappa^4^O:O'-bis[(1,10-phenanthroline-kappa^2^N,N')(2-phenoxypropionato-kappa^2^O,O')praseodymium(III)]
CID 139081871
Bis(mu-2-phenoxypropionato-kappa^2^O:O')bis[(1,10-phenanthroline-kappa^2^N,N')bis(2-phenoxypropionato-kappa^2^O,O')samarium(III)]
CID 139081924

Frequently Asked Questions

What is the IUPAC name of hexakis(2-(3,4-dimethoxyphenyl)acetate);bis(1,10-phenanthroline);bis(samarium(3+))?
The IUPAC name of hexakis(2-(3,4-dimethoxyphenyl)acetate);bis(1,10-phenanthroline);bis(samarium(3+)) (CID 139079627) is hexakis(2-(3,4-dimethoxyphenyl)acetate);bis(1,10-phenanthroline);bis(samarium(3+)).
What is the SMILES notation for hexakis(2-(3,4-dimethoxyphenyl)acetate);bis(1,10-phenanthroline);bis(samarium(3+))?
The canonical SMILES for hexakis(2-(3,4-dimethoxyphenyl)acetate);bis(1,10-phenanthroline);bis(samarium(3+)) is COc1ccc(CC(=O)[O-])cc1OC.COc1ccc(CC(=O)[O-])cc1OC.COc1ccc(CC(=O)[O-])cc1OC.COc1ccc(CC(=O)[O-])cc1OC.COc1ccc(CC(=O)[O-])cc1OC.COc1ccc(CC(=O)[O-])cc1OC.[Sm+3].[Sm+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of hexakis(2-(3,4-dimethoxyphenyl)acetate);bis(1,10-phenanthroline);bis(samarium(3+))?
The InChIKey is MLKNWGXZWPUQDY-UHFFFAOYSA-H. The full InChI is InChI=1S/2C12H8N2.6C10H12O4.2Sm/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-13-8-4-3-7(6-10(11)12)5-9(8)14-2;;/h2*1-8H;6*3-5H,6H2,1-2H3,(H,11,12);;/q;;;;;;;;2*+3/p-6.
What are the key properties of hexakis(2-(3,4-dimethoxyphenyl)acetate);bis(1,10-phenanthroline);bis(samarium(3+))?
hexakis(2-(3,4-dimethoxyphenyl)acetate);bis(1,10-phenanthroline);bis(samarium(3+)) has a molecular weight of 1832.30 g/mol, XLogP of 5.54, 24 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2-(3,4-dimethoxyphenyl)acetate);bis(1,10-phenanthroline);bis(samarium(3+)) is sourced from PubChem (CID 139079627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).