CID 158274550

C20H32B2N2O4Y2-4 — CID 158274550

IUPAC—
SMILES[B]N=C(CC(=O)C(C)C)C(=O)C[CH2-].[B]N=C(C[C-]=O)C(C)=O.[CH2-]CC(C)C.[CH3-].[Y].[Y]
InChIInChI=1S/C9H13BNO2.C5H5BNO2.C5H11.CH3.2Y/c1-4-8(12)7(11-10)5-9(13)6(2)3;1-4(9)5(7-6)2-3-8;1-4-5(2)3;;;/h6H,1,4-5H2,2-3H3;2H2,1H3;5H,1,4H2,2-3H3;1H3;;/q4*-1;;
InChIKeyMHIRLYBRWXFWDK-UHFFFAOYSA-N
MW563.92 g/mol
LogP2.83
Rot. Bonds9

About CID 158274550

CID 158274550 (PubChem CID 158274550) has the molecular formula C20H32B2N2O4Y2-4 and a molecular weight of 563.92 g/mol.

Molecular Properties

Compound NameCID 158274550
PubChem CID158274550
Molecular FormulaC20H32B2N2O4Y2-4
Molecular Weight563.92 g/mol
Exact Mass564.07
IUPAC Name—
SMILES[B]N=C(CC(=O)C(C)C)C(=O)C[CH2-].[B]N=C(C[C-]=O)C(C)=O.[CH2-]CC(C)C.[CH3-].[Y].[Y]
InChIInChI=1S/C9H13BNO2.C5H5BNO2.C5H11.CH3.2Y/c1-4-8(12)7(11-10)5-9(13)6(2)3;1-4(9)5(7-6)2-3-8;1-4-5(2)3;;;/h6H,1,4-5H2,2-3H3;2H2,1H3;5H,1,4H2,2-3H3;1H3;;/q4*-1;;
InChIKeyMHIRLYBRWXFWDK-UHFFFAOYSA-N
XLogP2.83
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.92
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158274550?
The IUPAC name of CID 158274550 (CID 158274550) is not available.
What is the SMILES notation for CID 158274550?
The canonical SMILES for CID 158274550 is [B]N=C(CC(=O)C(C)C)C(=O)C[CH2-].[B]N=C(C[C-]=O)C(C)=O.[CH2-]CC(C)C.[CH3-].[Y].[Y].
What is the InChIKey of CID 158274550?
The InChIKey is MHIRLYBRWXFWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BNO2.C5H5BNO2.C5H11.CH3.2Y/c1-4-8(12)7(11-10)5-9(13)6(2)3;1-4(9)5(7-6)2-3-8;1-4-5(2)3;;;/h6H,1,4-5H2,2-3H3;2H2,1H3;5H,1,4H2,2-3H3;1H3;;/q4*-1;;.
What are the key properties of CID 158274550?
CID 158274550 has a molecular weight of 563.92 g/mol, XLogP of 2.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158274550 is sourced from PubChem (CID 158274550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).