sodium tetrakis(1H-imidazol-2-yl)boranuide

C12H12BN8Na — CID 87563527

IUPACsodium tetrakis(1H-imidazol-2-yl)boranuide
SMILES[Na+].c1c[nH]c([B-](c2ncc[nH]2)(c2ncc[nH]2)c2ncc[nH]2)n1
InChIInChI=1S/C12H12BN8.Na/c1-2-15-9(14-1)13(10-16-3-4-17-10,11-18-5-6-19-11)12-20-7-8-21-12;/h1-8H,(H,14,15)(H,16,17)(H,18,19)(H,20,21);/q-1;+1
InChIKeyGAYPWMHPIMEHHZ-UHFFFAOYSA-N
MW302.09 g/mol
LogP-5.04
Rot. Bonds4

About sodium tetrakis(1H-imidazol-2-yl)boranuide

sodium tetrakis(1H-imidazol-2-yl)boranuide (PubChem CID 87563527) has the molecular formula C12H12BN8Na and a molecular weight of 302.09 g/mol. Its IUPAC name is sodium tetrakis(1H-imidazol-2-yl)boranuide.

Molecular Properties

Compound Namesodium tetrakis(1H-imidazol-2-yl)boranuide
PubChem CID87563527
Molecular FormulaC12H12BN8Na
Molecular Weight302.09 g/mol
Exact Mass302.12
IUPAC Namesodium tetrakis(1H-imidazol-2-yl)boranuide
SMILES[Na+].c1c[nH]c([B-](c2ncc[nH]2)(c2ncc[nH]2)c2ncc[nH]2)n1
InChIInChI=1S/C12H12BN8.Na/c1-2-15-9(14-1)13(10-16-3-4-17-10,11-18-5-6-19-11)12-20-7-8-21-12;/h1-8H,(H,14,15)(H,16,17)(H,18,19)(H,20,21);/q-1;+1
InChIKeyGAYPWMHPIMEHHZ-UHFFFAOYSA-N
XLogP-5.04
TPSA114.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.09
LogP ≤ 5-5.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 sodium tetrakis(1H-imidazol-2-yl)boranuide?
The IUPAC name of sodium tetrakis(1H-imidazol-2-yl)boranuide (CID 87563527) is sodium tetrakis(1H-imidazol-2-yl)boranuide.
What is the SMILES notation for sodium tetrakis(1H-imidazol-2-yl)boranuide?
The canonical SMILES for sodium tetrakis(1H-imidazol-2-yl)boranuide is [Na+].c1c[nH]c([B-](c2ncc[nH]2)(c2ncc[nH]2)c2ncc[nH]2)n1.
What is the InChIKey of sodium tetrakis(1H-imidazol-2-yl)boranuide?
The InChIKey is GAYPWMHPIMEHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BN8.Na/c1-2-15-9(14-1)13(10-16-3-4-17-10,11-18-5-6-19-11)12-20-7-8-21-12;/h1-8H,(H,14,15)(H,16,17)(H,18,19)(H,20,21);/q-1;+1.
What are the key properties of sodium tetrakis(1H-imidazol-2-yl)boranuide?
sodium tetrakis(1H-imidazol-2-yl)boranuide has a molecular weight of 302.09 g/mol, XLogP of -5.04, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium tetrakis(1H-imidazol-2-yl)boranuide is sourced from PubChem (CID 87563527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).