CID 158146561

C41H47BN8NaO4 — CID 158146561

IUPAC—
SMILESCCO.COC(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.OCc1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.[B].[H-].[Na+]
InChIInChI=1S/C20H20N4O2.C19H20N4O.C2H6O.B.Na.H/c1-26-20(25)16-8-9-19(23-12-16)15-24(13-17-6-2-4-10-21-17)14-18-7-3-5-11-22-18;24-15-16-7-8-19(22-11-16)14-23(12-17-5-1-3-9-20-17)13-18-6-2-4-10-21-18;1-2-3;;;/h2-12H,13-15H2,1H3;1-11,24H,12-15H2;3H,2H2,1H3;;;/q;;;;+1;-1
InChIKeyTVRRRCKLEKRIMX-UHFFFAOYSA-N
MW749.68 g/mol
LogP2.16
Rot. Bonds14

About CID 158146561

CID 158146561 (PubChem CID 158146561) has the molecular formula C41H47BN8NaO4 and a molecular weight of 749.68 g/mol.

Molecular Properties

Compound NameCID 158146561
PubChem CID158146561
Molecular FormulaC41H47BN8NaO4
Molecular Weight749.68 g/mol
Exact Mass749.37
IUPAC Name—
SMILESCCO.COC(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.OCc1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.[B].[H-].[Na+]
InChIInChI=1S/C20H20N4O2.C19H20N4O.C2H6O.B.Na.H/c1-26-20(25)16-8-9-19(23-12-16)15-24(13-17-6-2-4-10-21-17)14-18-7-3-5-11-22-18;24-15-16-7-8-19(22-11-16)14-23(12-17-5-1-3-9-20-17)13-18-6-2-4-10-21-18;1-2-3;;;/h2-12H,13-15H2,1H3;1-11,24H,12-15H2;3H,2H2,1H3;;;/q;;;;+1;-1
InChIKeyTVRRRCKLEKRIMX-UHFFFAOYSA-N
XLogP2.16
TPSA150.58 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.68
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158146561?
The IUPAC name of CID 158146561 (CID 158146561) is not available.
What is the SMILES notation for CID 158146561?
The canonical SMILES for CID 158146561 is CCO.COC(=O)c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.OCc1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.[B].[H-].[Na+].
What is the InChIKey of CID 158146561?
The InChIKey is TVRRRCKLEKRIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2.C19H20N4O.C2H6O.B.Na.H/c1-26-20(25)16-8-9-19(23-12-16)15-24(13-17-6-2-4-10-21-17)14-18-7-3-5-11-22-18;24-15-16-7-8-19(22-11-16)14-23(12-17-5-1-3-9-20-17)13-18-6-2-4-10-21-18;1-2-3;;;/h2-12H,13-15H2,1H3;1-11,24H,12-15H2;3H,2H2,1H3;;;/q;;;;+1;-1.
What are the key properties of CID 158146561?
CID 158146561 has a molecular weight of 749.68 g/mol, XLogP of 2.16, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158146561 is sourced from PubChem (CID 158146561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).