CID 158771244

C26H29BN — CID 158771244

IUPAC—
SMILESCc1ccccc1.Cc1ccccc1.Cc1ccccc1.[B].c1ccncc1
InChIInChI=1S/3C7H8.C5H5N.B/c3*1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;/h3*2-6H,1H3;1-5H;
InChIKeyVTPQTFHJPFXFSV-UHFFFAOYSA-N
MW366.34 g/mol
LogP6.69
Rot. Bonds

About CID 158771244

CID 158771244 (PubChem CID 158771244) has the molecular formula C26H29BN and a molecular weight of 366.34 g/mol.

Molecular Properties

Compound NameCID 158771244
PubChem CID158771244
Molecular FormulaC26H29BN
Molecular Weight366.34 g/mol
Exact Mass366.24
IUPAC Name—
SMILESCc1ccccc1.Cc1ccccc1.Cc1ccccc1.[B].c1ccncc1
InChIInChI=1S/3C7H8.C5H5N.B/c3*1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;/h3*2-6H,1H3;1-5H;
InChIKeyVTPQTFHJPFXFSV-UHFFFAOYSA-N
XLogP6.69
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.34
LogP ≤ 56.69
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 158771244?
The IUPAC name of CID 158771244 (CID 158771244) is not available.
What is the SMILES notation for CID 158771244?
The canonical SMILES for CID 158771244 is Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.[B].c1ccncc1.
What is the InChIKey of CID 158771244?
The InChIKey is VTPQTFHJPFXFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H8.C5H5N.B/c3*1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;/h3*2-6H,1H3;1-5H;.
What are the key properties of CID 158771244?
CID 158771244 has a molecular weight of 366.34 g/mol, XLogP of 6.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158771244 is sourced from PubChem (CID 158771244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).