CID 89129834

C23H23BFN5O2 — CID 89129834

IUPAC—
SMILES[B]c1ccc(Nc2nc3cc(Oc4ccnc(CNCCCO)c4)ccc3n2CF)cc1
InChIInChI=1S/C23H23BFN5O2/c24-16-2-4-17(5-3-16)28-23-29-21-13-19(6-7-22(21)30(23)15-25)32-20-8-10-27-18(12-20)14-26-9-1-11-31/h2-8,10,12-13,26,31H,1,9,11,14-15H2,(H,28,29)
InChIKeyYVETXXXRUBFGNK-UHFFFAOYSA-N
MW431.28 g/mol
LogP3.16
Rot. Bonds10

About CID 89129834

CID 89129834 (PubChem CID 89129834) has the molecular formula C23H23BFN5O2 and a molecular weight of 431.28 g/mol.

Molecular Properties

Compound NameCID 89129834
PubChem CID89129834
Molecular FormulaC23H23BFN5O2
Molecular Weight431.28 g/mol
Exact Mass431.19
IUPAC Name—
SMILES[B]c1ccc(Nc2nc3cc(Oc4ccnc(CNCCCO)c4)ccc3n2CF)cc1
InChIInChI=1S/C23H23BFN5O2/c24-16-2-4-17(5-3-16)28-23-29-21-13-19(6-7-22(21)30(23)15-25)32-20-8-10-27-18(12-20)14-26-9-1-11-31/h2-8,10,12-13,26,31H,1,9,11,14-15H2,(H,28,29)
InChIKeyYVETXXXRUBFGNK-UHFFFAOYSA-N
XLogP3.16
TPSA84.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89129834?
The IUPAC name of CID 89129834 (CID 89129834) is not available.
What is the SMILES notation for CID 89129834?
The canonical SMILES for CID 89129834 is [B]c1ccc(Nc2nc3cc(Oc4ccnc(CNCCCO)c4)ccc3n2CF)cc1.
What is the InChIKey of CID 89129834?
The InChIKey is YVETXXXRUBFGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BFN5O2/c24-16-2-4-17(5-3-16)28-23-29-21-13-19(6-7-22(21)30(23)15-25)32-20-8-10-27-18(12-20)14-26-9-1-11-31/h2-8,10,12-13,26,31H,1,9,11,14-15H2,(H,28,29).
What are the key properties of CID 89129834?
CID 89129834 has a molecular weight of 431.28 g/mol, XLogP of 3.16, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89129834 is sourced from PubChem (CID 89129834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).