CID 21138295

C17BN7 — CID 21138295

IUPAC—
SMILES[B]c1c([N+]#[C-])c(C#N)c2c(C#N)c(C#N)c(C#N)c(C#N)c2c1C#N
InChIInChI=1S/C17BN7/c1-25-17-13(7-24)15-11(5-22)9(3-20)8(2-19)10(4-21)14(15)12(6-23)16(17)18
InChIKeyBIAHQPCVUWBRGK-UHFFFAOYSA-N
MW313.05 g/mol
LogP1.41
Rot. Bonds

About CID 21138295

CID 21138295 (PubChem CID 21138295) has the molecular formula C17BN7 and a molecular weight of 313.05 g/mol.

Molecular Properties

Compound NameCID 21138295
PubChem CID21138295
Molecular FormulaC17BN7
Molecular Weight313.05 g/mol
Exact Mass313.03
IUPAC Name—
SMILES[B]c1c([N+]#[C-])c(C#N)c2c(C#N)c(C#N)c(C#N)c(C#N)c2c1C#N
InChIInChI=1S/C17BN7/c1-25-17-13(7-24)15-11(5-22)9(3-20)8(2-19)10(4-21)14(15)12(6-23)16(17)18
InChIKeyBIAHQPCVUWBRGK-UHFFFAOYSA-N
XLogP1.41
TPSA147.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.05
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 21138295?
The IUPAC name of CID 21138295 (CID 21138295) is not available.
What is the SMILES notation for CID 21138295?
The canonical SMILES for CID 21138295 is [B]c1c([N+]#[C-])c(C#N)c2c(C#N)c(C#N)c(C#N)c(C#N)c2c1C#N.
What is the InChIKey of CID 21138295?
The InChIKey is BIAHQPCVUWBRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17BN7/c1-25-17-13(7-24)15-11(5-22)9(3-20)8(2-19)10(4-21)14(15)12(6-23)16(17)18.
What are the key properties of CID 21138295?
CID 21138295 has a molecular weight of 313.05 g/mol, XLogP of 1.41, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21138295 is sourced from PubChem (CID 21138295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).