CID 69068244

C20H20BN2O2 — CID 69068244

IUPAC—
SMILESCCn1ccc2cc(O[B]Oc3ccc4c(ccn4CC)c3)ccc21
InChIInChI=1S/C20H20BN2O2/c1-3-22-11-9-15-13-17(5-7-19(15)22)24-21-25-18-6-8-20-16(14-18)10-12-23(20)4-2/h5-14H,3-4H2,1-2H3
InChIKeyPXKAZWFVYYSQCP-UHFFFAOYSA-N
MW331.20 g/mol
LogP4.63
Rot. Bonds6

About CID 69068244

CID 69068244 (PubChem CID 69068244) has the molecular formula C20H20BN2O2 and a molecular weight of 331.20 g/mol.

Molecular Properties

Compound NameCID 69068244
PubChem CID69068244
Molecular FormulaC20H20BN2O2
Molecular Weight331.20 g/mol
Exact Mass331.16
IUPAC Name—
SMILESCCn1ccc2cc(O[B]Oc3ccc4c(ccn4CC)c3)ccc21
InChIInChI=1S/C20H20BN2O2/c1-3-22-11-9-15-13-17(5-7-19(15)22)24-21-25-18-6-8-20-16(14-18)10-12-23(20)4-2/h5-14H,3-4H2,1-2H3
InChIKeyPXKAZWFVYYSQCP-UHFFFAOYSA-N
XLogP4.63
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 69068244?
The IUPAC name of CID 69068244 (CID 69068244) is not available.
What is the SMILES notation for CID 69068244?
The canonical SMILES for CID 69068244 is CCn1ccc2cc(O[B]Oc3ccc4c(ccn4CC)c3)ccc21.
What is the InChIKey of CID 69068244?
The InChIKey is PXKAZWFVYYSQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BN2O2/c1-3-22-11-9-15-13-17(5-7-19(15)22)24-21-25-18-6-8-20-16(14-18)10-12-23(20)4-2/h5-14H,3-4H2,1-2H3.
What are the key properties of CID 69068244?
CID 69068244 has a molecular weight of 331.20 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69068244 is sourced from PubChem (CID 69068244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).