bis(N,N-dimethylformamide);hexakis(3-methylbenzoate);bis(yttrium(3+));dihydrate

C54H60N2O16Y2 — CID 139194981

IUPACbis(N,N-dimethylformamide);hexakis(3-methylbenzoate);bis(yttrium(3+));dihydrate
SMILESCN(C)C=O.CN(C)C=O.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.O.O.[Y+3].[Y+3]
InChIInChI=1S/6C8H8O2.2C3H7NO.2H2O.2Y/c6*1-6-3-2-4-7(5-6)8(9)10;2*1-4(2)3-5;;;;/h6*2-5H,1H3,(H,9,10);2*3H,1-2H3;2*1H2;;/q;;;;;;;;;;2*+3/p-6
InChIKeyRDDUZUCMRKKJDK-UHFFFAOYSA-H
MW1170.88 g/mol
LogP-0.09
Rot. Bonds8

About bis(N,N-dimethylformamide);hexakis(3-methylbenzoate);bis(yttrium(3+));dihydrate

bis(N,N-dimethylformamide);hexakis(3-methylbenzoate);bis(yttrium(3+));dihydrate (PubChem CID 139194981) has the molecular formula C54H60N2O16Y2 and a molecular weight of 1170.88 g/mol. Its IUPAC name is bis(N,N-dimethylformamide);hexakis(3-methylbenzoate);bis(yttrium(3+));dihydrate.

Molecular Properties

Compound Namebis(N,N-dimethylformamide);hexakis(3-methylbenzoate);bis(yttrium(3+));dihydrate
PubChem CID139194981
Molecular FormulaC54H60N2O16Y2
Molecular Weight1170.88 g/mol
Exact Mass1170.21
IUPAC Namebis(N,N-dimethylformamide);hexakis(3-methylbenzoate);bis(yttrium(3+));dihydrate
SMILESCN(C)C=O.CN(C)C=O.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.O.O.[Y+3].[Y+3]
InChIInChI=1S/6C8H8O2.2C3H7NO.2H2O.2Y/c6*1-6-3-2-4-7(5-6)8(9)10;2*1-4(2)3-5;;;;/h6*2-5H,1H3,(H,9,10);2*3H,1-2H3;2*1H2;;/q;;;;;;;;;;2*+3/p-6
InChIKeyRDDUZUCMRKKJDK-UHFFFAOYSA-H
XLogP-0.09
TPSA344.40 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001170.88
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(N,N-dimethylformamide);hexakis(3-methylbenzoate);bis(yttrium(3+));dihydrate?
The IUPAC name of bis(N,N-dimethylformamide);hexakis(3-methylbenzoate);bis(yttrium(3+));dihydrate (CID 139194981) is bis(N,N-dimethylformamide);hexakis(3-methylbenzoate);bis(yttrium(3+));dihydrate.
What is the SMILES notation for bis(N,N-dimethylformamide);hexakis(3-methylbenzoate);bis(yttrium(3+));dihydrate?
The canonical SMILES for bis(N,N-dimethylformamide);hexakis(3-methylbenzoate);bis(yttrium(3+));dihydrate is CN(C)C=O.CN(C)C=O.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.Cc1cccc(C(=O)[O-])c1.O.O.[Y+3].[Y+3].
What is the InChIKey of bis(N,N-dimethylformamide);hexakis(3-methylbenzoate);bis(yttrium(3+));dihydrate?
The InChIKey is RDDUZUCMRKKJDK-UHFFFAOYSA-H. The full InChI is InChI=1S/6C8H8O2.2C3H7NO.2H2O.2Y/c6*1-6-3-2-4-7(5-6)8(9)10;2*1-4(2)3-5;;;;/h6*2-5H,1H3,(H,9,10);2*3H,1-2H3;2*1H2;;/q;;;;;;;;;;2*+3/p-6.
What are the key properties of bis(N,N-dimethylformamide);hexakis(3-methylbenzoate);bis(yttrium(3+));dihydrate?
bis(N,N-dimethylformamide);hexakis(3-methylbenzoate);bis(yttrium(3+));dihydrate has a molecular weight of 1170.88 g/mol, XLogP of -0.09, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-dimethylformamide);hexakis(3-methylbenzoate);bis(yttrium(3+));dihydrate is sourced from PubChem (CID 139194981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).