CID 89146046

C20H16BN3O — CID 89146046

IUPAC—
SMILES[B]N1CC=C(c2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1
InChIInChI=1S/C20H16BN3O/c1-13-10-14(12-22)11-18-19(13)25-20(23-18)17-4-2-15(3-5-17)16-6-8-24(21)9-7-16/h2-6,10-11H,7-9H2,1H3
InChIKeyKISSYVROSUUFGE-UHFFFAOYSA-N
MW325.18 g/mol
LogP3.85
Rot. Bonds2

About CID 89146046

CID 89146046 (PubChem CID 89146046) has the molecular formula C20H16BN3O and a molecular weight of 325.18 g/mol.

Molecular Properties

Compound NameCID 89146046
PubChem CID89146046
Molecular FormulaC20H16BN3O
Molecular Weight325.18 g/mol
Exact Mass325.14
IUPAC Name—
SMILES[B]N1CC=C(c2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1
InChIInChI=1S/C20H16BN3O/c1-13-10-14(12-22)11-18-19(13)25-20(23-18)17-4-2-15(3-5-17)16-6-8-24(21)9-7-16/h2-6,10-11H,7-9H2,1H3
InChIKeyKISSYVROSUUFGE-UHFFFAOYSA-N
XLogP3.85
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 53.85
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 89146046?
The IUPAC name of CID 89146046 (CID 89146046) is not available.
What is the SMILES notation for CID 89146046?
The canonical SMILES for CID 89146046 is [B]N1CC=C(c2ccc(-c3nc4cc(C#N)cc(C)c4o3)cc2)CC1.
What is the InChIKey of CID 89146046?
The InChIKey is KISSYVROSUUFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BN3O/c1-13-10-14(12-22)11-18-19(13)25-20(23-18)17-4-2-15(3-5-17)16-6-8-24(21)9-7-16/h2-6,10-11H,7-9H2,1H3.
What are the key properties of CID 89146046?
CID 89146046 has a molecular weight of 325.18 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89146046 is sourced from PubChem (CID 89146046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).