CID 56973030

C8H12BN4+ — CID 56973030

IUPAC—
SMILESCn1cc[n+]([B-][n+]2ccn(C)c2)c1
InChIInChI=1S/C8H12BN4/c1-10-3-5-12(7-10)9-13-6-4-11(2)8-13/h3-8H,1-2H3/q+1
InChIKeyIQGYTLYFPVCGFG-UHFFFAOYSA-N
MW175.02 g/mol
LogP-1.13
Rot. Bonds2

About CID 56973030

CID 56973030 (PubChem CID 56973030) has the molecular formula C8H12BN4+ and a molecular weight of 175.02 g/mol.

Molecular Properties

Compound NameCID 56973030
PubChem CID56973030
Molecular FormulaC8H12BN4+
Molecular Weight175.02 g/mol
Exact Mass175.11
IUPAC Name—
SMILESCn1cc[n+]([B-][n+]2ccn(C)c2)c1
InChIInChI=1S/C8H12BN4/c1-10-3-5-12(7-10)9-13-6-4-11(2)8-13/h3-8H,1-2H3/q+1
InChIKeyIQGYTLYFPVCGFG-UHFFFAOYSA-N
XLogP-1.13
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.02
LogP ≤ 5-1.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethylimidazol-1-ium;ethane
CID 90798185
1,3-dimethylimidazol-1-ium;dimethylphosphane
CID 158359102
bis(1,3-dimethylimidazol-1-ium);hydroxy(methyl)phosphinate
CID 160712231
CID 156676027
CID 156676027
CID 102452921
CID 102452921
1,3-dimethylimidazol-1-ium;2-methoxy-2-oxoacetate
CID 86715077
diethyl phosphate;1,3-dimethylimidazol-1-ium
CID 89414393
1-methyl-3-propylimidazol-1-ium;hydrofluoride
CID 175047022
bis(prop-2-enyl) phosphate;1,3-dimethylimidazol-1-ium
CID 87765148
2-(3-methylimidazol-3-ium-1-yl)-N,N-bis[2-(3-methylimidazol-3-ium-1-yl)ethyl]ethanamine
CID 88562344
1-methyl-3-(3-methylimidazol-3-ium-1-yl)imidazol-1-ium
CID 102495920
1-[2-[2-[[4-[[4-[[4-[[4-[[4-ethyl-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-2,5-bis[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenyl]methyl]-5-methyl-4-[2-(3-methylimidazol-1-ium-1-yl)ethoxy]phenoxy]ethyl]-3-methylimidazol-1-ium
CID 164739443

Frequently Asked Questions

What is the IUPAC name of CID 56973030?
The IUPAC name of CID 56973030 (CID 56973030) is not available.
What is the SMILES notation for CID 56973030?
The canonical SMILES for CID 56973030 is Cn1cc[n+]([B-][n+]2ccn(C)c2)c1.
What is the InChIKey of CID 56973030?
The InChIKey is IQGYTLYFPVCGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BN4/c1-10-3-5-12(7-10)9-13-6-4-11(2)8-13/h3-8H,1-2H3/q+1.
What are the key properties of CID 56973030?
CID 56973030 has a molecular weight of 175.02 g/mol, XLogP of -1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 56973030 is sourced from PubChem (CID 56973030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).