CID 159117787

C18H18B2N2 — CID 159117787

IUPAC—
SMILESCCc1ccc(-c2ccc(C#N)cc2)cc1.[B]C#CB(C)N
InChIInChI=1S/C15H13N.C3H5B2N/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15;1-5(6)3-2-4/h3-10H,2H2,1H3;6H2,1H3
InChIKeyQGIMKSPWZKYIMA-UHFFFAOYSA-N
MW283.98 g/mol
LogP3.02
Rot. Bonds2

About CID 159117787

CID 159117787 (PubChem CID 159117787) has the molecular formula C18H18B2N2 and a molecular weight of 283.98 g/mol.

Molecular Properties

Compound NameCID 159117787
PubChem CID159117787
Molecular FormulaC18H18B2N2
Molecular Weight283.98 g/mol
Exact Mass284.17
IUPAC Name—
SMILESCCc1ccc(-c2ccc(C#N)cc2)cc1.[B]C#CB(C)N
InChIInChI=1S/C15H13N.C3H5B2N/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15;1-5(6)3-2-4/h3-10H,2H2,1H3;6H2,1H3
InChIKeyQGIMKSPWZKYIMA-UHFFFAOYSA-N
XLogP3.02
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.98
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159117787?
The IUPAC name of CID 159117787 (CID 159117787) is not available.
What is the SMILES notation for CID 159117787?
The canonical SMILES for CID 159117787 is CCc1ccc(-c2ccc(C#N)cc2)cc1.[B]C#CB(C)N.
What is the InChIKey of CID 159117787?
The InChIKey is QGIMKSPWZKYIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N.C3H5B2N/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15;1-5(6)3-2-4/h3-10H,2H2,1H3;6H2,1H3.
What are the key properties of CID 159117787?
CID 159117787 has a molecular weight of 283.98 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159117787 is sourced from PubChem (CID 159117787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).