CID 171502669

C21H14B2N3O — CID 171502669

IUPAC—
SMILES[B]C1=c2c(c(C#N)c(=[B])n3c(/C=C\C)c(C=C)nc23)Oc2cc(C)ccc21
InChIInChI=1S/C21H14B2N3O/c1-4-6-15-14(5-2)25-21-17-18(22)12-8-7-11(3)9-16(12)27-19(17)13(10-24)20(23)26(15)21/h4-9H,2H2,1,3H3/b6-4-
InChIKeyIAIDFMLIHFQUKF-XQRVVYSFSA-N
MW345.99 g/mol
LogP3.04
Rot. Bonds2

About CID 171502669

CID 171502669 (PubChem CID 171502669) has the molecular formula C21H14B2N3O and a molecular weight of 345.99 g/mol.

Molecular Properties

Compound NameCID 171502669
PubChem CID171502669
Molecular FormulaC21H14B2N3O
Molecular Weight345.99 g/mol
Exact Mass346.13
IUPAC Name—
SMILES[B]C1=c2c(c(C#N)c(=[B])n3c(/C=C\C)c(C=C)nc23)Oc2cc(C)ccc21
InChIInChI=1S/C21H14B2N3O/c1-4-6-15-14(5-2)25-21-17-18(22)12-8-7-11(3)9-16(12)27-19(17)13(10-24)20(23)26(15)21/h4-9H,2H2,1,3H3/b6-4-
InChIKeyIAIDFMLIHFQUKF-XQRVVYSFSA-N
XLogP3.04
TPSA50.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.99
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 171502669 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 171502669?
The IUPAC name of CID 171502669 (CID 171502669) is not available.
What is the SMILES notation for CID 171502669?
The canonical SMILES for CID 171502669 is [B]C1=c2c(c(C#N)c(=[B])n3c(/C=C\C)c(C=C)nc23)Oc2cc(C)ccc21.
What is the InChIKey of CID 171502669?
The InChIKey is IAIDFMLIHFQUKF-XQRVVYSFSA-N. The full InChI is InChI=1S/C21H14B2N3O/c1-4-6-15-14(5-2)25-21-17-18(22)12-8-7-11(3)9-16(12)27-19(17)13(10-24)20(23)26(15)21/h4-9H,2H2,1,3H3/b6-4-.
What are the key properties of CID 171502669?
CID 171502669 has a molecular weight of 345.99 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171502669 is sourced from PubChem (CID 171502669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).