CID 161183409

C26H27BN2NaO3 — CID 161183409

IUPAC—
SMILESCCO.O=Cc1ccc(-c2ccccn2)cc1.OCc1ccc(-c2ccccn2)cc1.[B].[H-].[Na+]
InChIInChI=1S/C12H11NO.C12H9NO.C2H6O.B.Na.H/c2*14-9-10-4-6-11(7-5-10)12-3-1-2-8-13-12;1-2-3;;;/h1-8,14H,9H2;1-9H;3H,2H2,1H3;;;/q;;;;+1;-1
InChIKeyIBIJYULGJCNNFZ-UHFFFAOYSA-N
MW449.32 g/mol
LogP1.54
Rot. Bonds4

About CID 161183409

CID 161183409 (PubChem CID 161183409) has the molecular formula C26H27BN2NaO3 and a molecular weight of 449.32 g/mol.

Molecular Properties

Compound NameCID 161183409
PubChem CID161183409
Molecular FormulaC26H27BN2NaO3
Molecular Weight449.32 g/mol
Exact Mass449.20
IUPAC Name—
SMILESCCO.O=Cc1ccc(-c2ccccn2)cc1.OCc1ccc(-c2ccccn2)cc1.[B].[H-].[Na+]
InChIInChI=1S/C12H11NO.C12H9NO.C2H6O.B.Na.H/c2*14-9-10-4-6-11(7-5-10)12-3-1-2-8-13-12;1-2-3;;;/h1-8,14H,9H2;1-9H;3H,2H2,1H3;;;/q;;;;+1;-1
InChIKeyIBIJYULGJCNNFZ-UHFFFAOYSA-N
XLogP1.54
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161183409?
The IUPAC name of CID 161183409 (CID 161183409) is not available.
What is the SMILES notation for CID 161183409?
The canonical SMILES for CID 161183409 is CCO.O=Cc1ccc(-c2ccccn2)cc1.OCc1ccc(-c2ccccn2)cc1.[B].[H-].[Na+].
What is the InChIKey of CID 161183409?
The InChIKey is IBIJYULGJCNNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO.C12H9NO.C2H6O.B.Na.H/c2*14-9-10-4-6-11(7-5-10)12-3-1-2-8-13-12;1-2-3;;;/h1-8,14H,9H2;1-9H;3H,2H2,1H3;;;/q;;;;+1;-1.
What are the key properties of CID 161183409?
CID 161183409 has a molecular weight of 449.32 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161183409 is sourced from PubChem (CID 161183409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).