CID 88515140

C22H19BN2 — CID 88515140

IUPAC—
SMILES[B]C(c1ccccc1)c1ccccc1.c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C13H11B.C9H8N2/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-4-8(5-3-1)9-10-6-7-11-9/h1-10,13H;1-7H,(H,10,11)
InChIKeyBGQOYVYWDFBKEP-UHFFFAOYSA-N
MW322.22 g/mol
LogP5.02
Rot. Bonds3

About CID 88515140

CID 88515140 (PubChem CID 88515140) has the molecular formula C22H19BN2 and a molecular weight of 322.22 g/mol.

Molecular Properties

Compound NameCID 88515140
PubChem CID88515140
Molecular FormulaC22H19BN2
Molecular Weight322.22 g/mol
Exact Mass322.16
IUPAC Name—
SMILES[B]C(c1ccccc1)c1ccccc1.c1ccc(-c2ncc[nH]2)cc1
InChIInChI=1S/C13H11B.C9H8N2/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-4-8(5-3-1)9-10-6-7-11-9/h1-10,13H;1-7H,(H,10,11)
InChIKeyBGQOYVYWDFBKEP-UHFFFAOYSA-N
XLogP5.02
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.22
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 88515140?
The IUPAC name of CID 88515140 (CID 88515140) is not available.
What is the SMILES notation for CID 88515140?
The canonical SMILES for CID 88515140 is [B]C(c1ccccc1)c1ccccc1.c1ccc(-c2ncc[nH]2)cc1.
What is the InChIKey of CID 88515140?
The InChIKey is BGQOYVYWDFBKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11B.C9H8N2/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-4-8(5-3-1)9-10-6-7-11-9/h1-10,13H;1-7H,(H,10,11).
What are the key properties of CID 88515140?
CID 88515140 has a molecular weight of 322.22 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88515140 is sourced from PubChem (CID 88515140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).