1,2-dimethoxyethane;hexakis(quinolin-8-olate);bis(scandium(3+))

C58H46N6O8Sc2 — CID 139156738

IUPAC1,2-dimethoxyethane;hexakis(quinolin-8-olate);bis(scandium(3+))
SMILESCOCCOC.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[Sc+3].[Sc+3]
InChIInChI=1S/6C9H7NO.C4H10O2.2Sc/c6*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5-3-4-6-2;;/h6*1-6,11H;3-4H2,1-2H3;;/q;;;;;;;2*+3/p-6
InChIKeyJTZZRKHXYOXLGH-UHFFFAOYSA-H
MW1044.95 g/mol
LogP8.12
Rot. Bonds3

About 1,2-dimethoxyethane;hexakis(quinolin-8-olate);bis(scandium(3+))

1,2-dimethoxyethane;hexakis(quinolin-8-olate);bis(scandium(3+)) (PubChem CID 139156738) has the molecular formula C58H46N6O8Sc2 and a molecular weight of 1044.95 g/mol. Its IUPAC name is 1,2-dimethoxyethane;hexakis(quinolin-8-olate);bis(scandium(3+)).

Molecular Properties

Compound Name1,2-dimethoxyethane;hexakis(quinolin-8-olate);bis(scandium(3+))
PubChem CID139156738
Molecular FormulaC58H46N6O8Sc2
Molecular Weight1044.95 g/mol
Exact Mass1044.25
IUPAC Name1,2-dimethoxyethane;hexakis(quinolin-8-olate);bis(scandium(3+))
SMILESCOCCOC.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[Sc+3].[Sc+3]
InChIInChI=1S/6C9H7NO.C4H10O2.2Sc/c6*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5-3-4-6-2;;/h6*1-6,11H;3-4H2,1-2H3;;/q;;;;;;;2*+3/p-6
InChIKeyJTZZRKHXYOXLGH-UHFFFAOYSA-H
XLogP8.12
TPSA234.16 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.95
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

Tetrakis(quinolin-8-olate);zirconium(4+)
CID 139195714
Tricopper;hexakis(5,7-dimethylquinolin-8-olate)
CID 139040557
Methoxyoxobis(quinolin-8-olato-kappa^2^N,O)vanadium(V)
CID 139071859
Bis(acetato-kappaO)bis(mu~3~-quinolin-8-olato-kappa^4^N,O:O:O)tetrakis(mu~2~-quinolin-8-olato-kappa^3^N,O:O)tetrazinc(II) dihydrate
CID 139076884
Tetrakis(quinolin-8-olato-kappa^2^N,O)hafnium(IV) toluene disolvate
CID 139077805
Tetrakis(8-quinolinolato-kappa^2^N,O)hafnium(IV) dimethylformamide solvate monohydrate
CID 139078843
1,1-bis[kappa-O,N-(8-oxyquinolinato)]silacyclohexane
CID 139102092
Dizinc;bis(2-[[bis(pyridin-2-ylmethyl)amino]methyl]quinolin-8-olate);diperchlorate
CID 139127859
Tetrakis(manganese(2+));hexakis(2-(pyridin-2-ylmethylideneamino)phenolate);diperchlorate
CID 139129268
Hexakis(2-methylquinolin-8-olate);tris(palladium(2+))
CID 139145173
Hexakis(2-aminoquinolin-8-olate);1,2-dimethoxyethane;bis(scandium(3+))
CID 139156737
bis(dichloromethane);tetrakis(dysprosium(3+));tetrakis((Z)-4-oxopent-2-en-2-olate);hexakis(quinolin-8-olate);dihydroxide
CID 139167797

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethoxyethane;hexakis(quinolin-8-olate);bis(scandium(3+))?
The IUPAC name of 1,2-dimethoxyethane;hexakis(quinolin-8-olate);bis(scandium(3+)) (CID 139156738) is 1,2-dimethoxyethane;hexakis(quinolin-8-olate);bis(scandium(3+)).
What is the SMILES notation for 1,2-dimethoxyethane;hexakis(quinolin-8-olate);bis(scandium(3+))?
The canonical SMILES for 1,2-dimethoxyethane;hexakis(quinolin-8-olate);bis(scandium(3+)) is COCCOC.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[O-]c1cccc2cccnc12.[Sc+3].[Sc+3].
What is the InChIKey of 1,2-dimethoxyethane;hexakis(quinolin-8-olate);bis(scandium(3+))?
The InChIKey is JTZZRKHXYOXLGH-UHFFFAOYSA-H. The full InChI is InChI=1S/6C9H7NO.C4H10O2.2Sc/c6*11-8-5-1-3-7-4-2-6-10-9(7)8;1-5-3-4-6-2;;/h6*1-6,11H;3-4H2,1-2H3;;/q;;;;;;;2*+3/p-6.
What are the key properties of 1,2-dimethoxyethane;hexakis(quinolin-8-olate);bis(scandium(3+))?
1,2-dimethoxyethane;hexakis(quinolin-8-olate);bis(scandium(3+)) has a molecular weight of 1044.95 g/mol, XLogP of 8.12, 3 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxyethane;hexakis(quinolin-8-olate);bis(scandium(3+)) is sourced from PubChem (CID 139156738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).