CID 87350258

C21H20BN — CID 87350258

IUPAC—
SMILES[B]C(c1ccccc1)(c1ccc(C(C)C)cc1)c1ccccn1
InChIInChI=1S/C21H20BN/c1-16(2)17-11-13-19(14-12-17)21(22,18-8-4-3-5-9-18)20-10-6-7-15-23-20/h3-16H,1-2H3
InChIKeyZZAJZFMTNRQQRE-UHFFFAOYSA-N
MW297.21 g/mol
LogP4.67
Rot. Bonds4

About CID 87350258

CID 87350258 (PubChem CID 87350258) has the molecular formula C21H20BN and a molecular weight of 297.21 g/mol.

Molecular Properties

Compound NameCID 87350258
PubChem CID87350258
Molecular FormulaC21H20BN
Molecular Weight297.21 g/mol
Exact Mass297.17
IUPAC Name—
SMILES[B]C(c1ccccc1)(c1ccc(C(C)C)cc1)c1ccccn1
InChIInChI=1S/C21H20BN/c1-16(2)17-11-13-19(14-12-17)21(22,18-8-4-3-5-9-18)20-10-6-7-15-23-20/h3-16H,1-2H3
InChIKeyZZAJZFMTNRQQRE-UHFFFAOYSA-N
XLogP4.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 54.67
H-Bond Donors ≤ 50
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 87350258?
The IUPAC name of CID 87350258 (CID 87350258) is not available.
What is the SMILES notation for CID 87350258?
The canonical SMILES for CID 87350258 is [B]C(c1ccccc1)(c1ccc(C(C)C)cc1)c1ccccn1.
What is the InChIKey of CID 87350258?
The InChIKey is ZZAJZFMTNRQQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BN/c1-16(2)17-11-13-19(14-12-17)21(22,18-8-4-3-5-9-18)20-10-6-7-15-23-20/h3-16H,1-2H3.
What are the key properties of CID 87350258?
CID 87350258 has a molecular weight of 297.21 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87350258 is sourced from PubChem (CID 87350258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).