CID 88944033

C20H23BN6O2 — CID 88944033

IUPAC—
SMILES[B]N(C)c1nc(N(C)Cc2ccccc2O)nc(N(C)Cc2ccccc2O)n1
InChIInChI=1S/C20H23BN6O2/c1-25(12-14-8-4-6-10-16(14)28)18-22-19(24-20(23-18)27(3)21)26(2)13-15-9-5-7-11-17(15)29/h4-11,28-29H,12-13H2,1-3H3
InChIKeyZATRWIDVXJTIPU-UHFFFAOYSA-N
MW390.26 g/mol
LogP2.08
Rot. Bonds7

About CID 88944033

CID 88944033 (PubChem CID 88944033) has the molecular formula C20H23BN6O2 and a molecular weight of 390.26 g/mol.

Molecular Properties

Compound NameCID 88944033
PubChem CID88944033
Molecular FormulaC20H23BN6O2
Molecular Weight390.26 g/mol
Exact Mass390.20
IUPAC Name—
SMILES[B]N(C)c1nc(N(C)Cc2ccccc2O)nc(N(C)Cc2ccccc2O)n1
InChIInChI=1S/C20H23BN6O2/c1-25(12-14-8-4-6-10-16(14)28)18-22-19(24-20(23-18)27(3)21)26(2)13-15-9-5-7-11-17(15)29/h4-11,28-29H,12-13H2,1-3H3
InChIKeyZATRWIDVXJTIPU-UHFFFAOYSA-N
XLogP2.08
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88944033?
The IUPAC name of CID 88944033 (CID 88944033) is not available.
What is the SMILES notation for CID 88944033?
The canonical SMILES for CID 88944033 is [B]N(C)c1nc(N(C)Cc2ccccc2O)nc(N(C)Cc2ccccc2O)n1.
What is the InChIKey of CID 88944033?
The InChIKey is ZATRWIDVXJTIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BN6O2/c1-25(12-14-8-4-6-10-16(14)28)18-22-19(24-20(23-18)27(3)21)26(2)13-15-9-5-7-11-17(15)29/h4-11,28-29H,12-13H2,1-3H3.
What are the key properties of CID 88944033?
CID 88944033 has a molecular weight of 390.26 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88944033 is sourced from PubChem (CID 88944033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).