CID 87509551

C6H6BKN9 — CID 87509551

IUPAC—
SMILES[K+].c1n[nH]nc1[B-](c1cn[nH]n1)c1cn[nH]n1
InChIInChI=1S/C6H6BN9.K/c1-4(11-14-8-1)7(5-2-9-15-12-5)6-3-10-16-13-6;/h1-3H,(H,8,11,14)(H,9,12,15)(H,10,13,16);/q-1;+1
InChIKeyICJMDDPMMXFTTP-UHFFFAOYSA-N
MW254.09 g/mol
LogP-6.44
Rot. Bonds3

About CID 87509551

CID 87509551 (PubChem CID 87509551) has the molecular formula C6H6BKN9 and a molecular weight of 254.09 g/mol.

Molecular Properties

Compound NameCID 87509551
PubChem CID87509551
Molecular FormulaC6H6BKN9
Molecular Weight254.09 g/mol
Exact Mass254.05
IUPAC Name—
SMILES[K+].c1n[nH]nc1[B-](c1cn[nH]n1)c1cn[nH]n1
InChIInChI=1S/C6H6BN9.K/c1-4(11-14-8-1)7(5-2-9-15-12-5)6-3-10-16-13-6;/h1-3H,(H,8,11,14)(H,9,12,15)(H,10,13,16);/q-1;+1
InChIKeyICJMDDPMMXFTTP-UHFFFAOYSA-N
XLogP-6.44
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.09
LogP ≤ 5-6.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 87509551?
The IUPAC name of CID 87509551 (CID 87509551) is not available.
What is the SMILES notation for CID 87509551?
The canonical SMILES for CID 87509551 is [K+].c1n[nH]nc1[B-](c1cn[nH]n1)c1cn[nH]n1.
What is the InChIKey of CID 87509551?
The InChIKey is ICJMDDPMMXFTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BN9.K/c1-4(11-14-8-1)7(5-2-9-15-12-5)6-3-10-16-13-6;/h1-3H,(H,8,11,14)(H,9,12,15)(H,10,13,16);/q-1;+1.
What are the key properties of CID 87509551?
CID 87509551 has a molecular weight of 254.09 g/mol, XLogP of -6.44, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87509551 is sourced from PubChem (CID 87509551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).