CID 57464318

C22H12BN2O2 — CID 57464318

IUPAC—
SMILESN#Cc1ccc2c(O[B]Oc3cccc4cc(C#N)ccc34)cccc2c1
InChIInChI=1S/C22H12BN2O2/c24-13-15-7-9-19-17(11-15)3-1-5-21(19)26-23-27-22-6-2-4-18-12-16(14-25)8-10-20(18)22/h1-12H
InChIKeyBDSNOCALMKXSCS-UHFFFAOYSA-N
MW347.16 g/mol
LogP4.73
Rot. Bonds4

About CID 57464318

CID 57464318 (PubChem CID 57464318) has the molecular formula C22H12BN2O2 and a molecular weight of 347.16 g/mol.

Molecular Properties

Compound NameCID 57464318
PubChem CID57464318
Molecular FormulaC22H12BN2O2
Molecular Weight347.16 g/mol
Exact Mass347.10
IUPAC Name—
SMILESN#Cc1ccc2c(O[B]Oc3cccc4cc(C#N)ccc34)cccc2c1
InChIInChI=1S/C22H12BN2O2/c24-13-15-7-9-19-17(11-15)3-1-5-21(19)26-23-27-22-6-2-4-18-12-16(14-25)8-10-20(18)22/h1-12H
InChIKeyBDSNOCALMKXSCS-UHFFFAOYSA-N
XLogP4.73
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 54.73
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 57464318?
The IUPAC name of CID 57464318 (CID 57464318) is not available.
What is the SMILES notation for CID 57464318?
The canonical SMILES for CID 57464318 is N#Cc1ccc2c(O[B]Oc3cccc4cc(C#N)ccc34)cccc2c1.
What is the InChIKey of CID 57464318?
The InChIKey is BDSNOCALMKXSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BN2O2/c24-13-15-7-9-19-17(11-15)3-1-5-21(19)26-23-27-22-6-2-4-18-12-16(14-25)8-10-20(18)22/h1-12H.
What are the key properties of CID 57464318?
CID 57464318 has a molecular weight of 347.16 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57464318 is sourced from PubChem (CID 57464318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).