CID 140577195

C16H14BN4Y7- — CID 140577195

IUPAC—
SMILESCn1c([B-]c2nc3ccccc3n2C)nc2ccccc21.[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C16H14BN4.7Y/c1-20-13-9-5-3-7-11(13)18-15(20)17-16-19-12-8-4-6-10-14(12)21(16)2;;;;;;;/h3-10H,1-2H3;;;;;;;/q-1;;;;;;;
InChIKeyJUUUKLZXXYVUGS-UHFFFAOYSA-N
MW895.47 g/mol
LogP1.10
Rot. Bonds2

About CID 140577195

CID 140577195 (PubChem CID 140577195) has the molecular formula C16H14BN4Y7- and a molecular weight of 895.47 g/mol.

Molecular Properties

Compound NameCID 140577195
PubChem CID140577195
Molecular FormulaC16H14BN4Y7-
Molecular Weight895.47 g/mol
Exact Mass895.47
IUPAC Name—
SMILESCn1c([B-]c2nc3ccccc3n2C)nc2ccccc21.[Y].[Y].[Y].[Y].[Y].[Y].[Y]
InChIInChI=1S/C16H14BN4.7Y/c1-20-13-9-5-3-7-11(13)18-15(20)17-16-19-12-8-4-6-10-14(12)21(16)2;;;;;;;/h3-10H,1-2H3;;;;;;;/q-1;;;;;;;
InChIKeyJUUUKLZXXYVUGS-UHFFFAOYSA-N
XLogP1.10
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500895.47
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-methylbenzimidazol-2-yl)formamide
CID 142858770
2-(iodomethyl)-1-methylbenzimidazole
CID 20803299
1-methyl-2-[4-(1-methylbenzimidazol-2-yl)butyl]benzimidazole
CID 171320881
2-(disulfanyl)-1-methylbenzimidazole
CID 123710496
1-methyl-2-(1-methylimidazol-2-yl)benzimidazole
CID 71348433
1,2-dimethylbenzimidazole;formaldehyde;methanol
CID 90743807
1,3-dimethyl-N-(1-methylbenzimidazol-2-yl)benzimidazol-2-imine
CID 58672187
2-methoxy-1-methylbenzimidazole;propane
CID 160678842
2-(1-methylbenzimidazol-2-yl)phenol
CID 139198195
N-[(1-methylbenzimidazol-2-yl)methylidene]hydroxylamine
CID 18173
sodium 1-methylbenzimidazole-2-carboxylate
CID 131637939
2-(1-methylbenzimidazol-2-yl)ethanamine;dihydrochloride
CID 45075160

Frequently Asked Questions

What is the IUPAC name of CID 140577195?
The IUPAC name of CID 140577195 (CID 140577195) is not available.
What is the SMILES notation for CID 140577195?
The canonical SMILES for CID 140577195 is Cn1c([B-]c2nc3ccccc3n2C)nc2ccccc21.[Y].[Y].[Y].[Y].[Y].[Y].[Y].
What is the InChIKey of CID 140577195?
The InChIKey is JUUUKLZXXYVUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BN4.7Y/c1-20-13-9-5-3-7-11(13)18-15(20)17-16-19-12-8-4-6-10-14(12)21(16)2;;;;;;;/h3-10H,1-2H3;;;;;;;/q-1;;;;;;;.
What are the key properties of CID 140577195?
CID 140577195 has a molecular weight of 895.47 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140577195 is sourced from PubChem (CID 140577195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).