CID 89277682

C21H13BN2 — CID 89277682

IUPAC—
SMILES[B]c1cccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1
InChIInChI=1S/C21H13BN2/c22-14-7-5-6-13(12-14)21-23-19-17-10-3-1-8-15(17)16-9-2-4-11-18(16)20(19)24-21/h1-12H,(H,23,24)
InChIKeyRGCKGCJPLBWUKG-UHFFFAOYSA-N
MW304.16 g/mol
LogP4.33
Rot. Bonds1

About CID 89277682

CID 89277682 (PubChem CID 89277682) has the molecular formula C21H13BN2 and a molecular weight of 304.16 g/mol.

Molecular Properties

Compound NameCID 89277682
PubChem CID89277682
Molecular FormulaC21H13BN2
Molecular Weight304.16 g/mol
Exact Mass304.12
IUPAC Name—
SMILES[B]c1cccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1
InChIInChI=1S/C21H13BN2/c22-14-7-5-6-13(12-14)21-23-19-17-10-3-1-8-15(17)16-9-2-4-11-18(16)20(19)24-21/h1-12H,(H,23,24)
InChIKeyRGCKGCJPLBWUKG-UHFFFAOYSA-N
XLogP4.33
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 89277682?
The IUPAC name of CID 89277682 (CID 89277682) is not available.
What is the SMILES notation for CID 89277682?
The canonical SMILES for CID 89277682 is [B]c1cccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)c1.
What is the InChIKey of CID 89277682?
The InChIKey is RGCKGCJPLBWUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BN2/c22-14-7-5-6-13(12-14)21-23-19-17-10-3-1-8-15(17)16-9-2-4-11-18(16)20(19)24-21/h1-12H,(H,23,24).
What are the key properties of CID 89277682?
CID 89277682 has a molecular weight of 304.16 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89277682 is sourced from PubChem (CID 89277682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).