CID 158904695

C50H41BN10NaO2 — CID 158904695

IUPAC—
SMILESO=Cc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.OCc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.[B].[H-].[Na+]
InChIInChI=1S/C25H21N5O.C25H19N5O.B.Na.H/c2*31-17-19-13-21(16-26-14-19)24-28-25(27-15-18-7-3-1-4-8-18)23-22(11-12-30(23)29-24)20-9-5-2-6-10-20;;;/h1-14,16,31H,15,17H2,(H,27,28,29);1-14,16-17H,15H2,(H,27,28,29);;;/q;;;+1;-1
InChIKeyQIKYDRISXOPEOA-UHFFFAOYSA-N
MW847.75 g/mol
LogP6.18
Rot. Bonds12

About CID 158904695

CID 158904695 (PubChem CID 158904695) has the molecular formula C50H41BN10NaO2 and a molecular weight of 847.75 g/mol.

Molecular Properties

Compound NameCID 158904695
PubChem CID158904695
Molecular FormulaC50H41BN10NaO2
Molecular Weight847.75 g/mol
Exact Mass847.34
IUPAC Name—
SMILESO=Cc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.OCc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.[B].[H-].[Na+]
InChIInChI=1S/C25H21N5O.C25H19N5O.B.Na.H/c2*31-17-19-13-21(16-26-14-19)24-28-25(27-15-18-7-3-1-4-8-18)23-22(11-12-30(23)29-24)20-9-5-2-6-10-20;;;/h1-14,16,31H,15,17H2,(H,27,28,29);1-14,16-17H,15H2,(H,27,28,29);;;/q;;;+1;-1
InChIKeyQIKYDRISXOPEOA-UHFFFAOYSA-N
XLogP6.18
TPSA147.52 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.75
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 158904695?
The IUPAC name of CID 158904695 (CID 158904695) is not available.
What is the SMILES notation for CID 158904695?
The canonical SMILES for CID 158904695 is O=Cc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.OCc1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.[B].[H-].[Na+].
What is the InChIKey of CID 158904695?
The InChIKey is QIKYDRISXOPEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O.C25H19N5O.B.Na.H/c2*31-17-19-13-21(16-26-14-19)24-28-25(27-15-18-7-3-1-4-8-18)23-22(11-12-30(23)29-24)20-9-5-2-6-10-20;;;/h1-14,16,31H,15,17H2,(H,27,28,29);1-14,16-17H,15H2,(H,27,28,29);;;/q;;;+1;-1.
What are the key properties of CID 158904695?
CID 158904695 has a molecular weight of 847.75 g/mol, XLogP of 6.18, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158904695 is sourced from PubChem (CID 158904695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).