beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate

C26H18BeN2OS2+2 — CID 59219775

About beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate

beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate (PubChem CID 59219775) has the molecular formula C26H18BeN2OS2+2 and a molecular weight of 447.59 g/mol. Its IUPAC name is beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate.

Molecular Properties

• Compound Name: beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate
• PubChem CID: 59219775
• Molecular Formula: C26H18BeN2OS2+2
• Molecular Weight: 447.59 g/mol
• Exact Mass: 447.10
• IUPAC Name: beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate
• SMILES: [Be+2].[O-]c1cccc2ccc3ccc[nH+]c3c12.[S-]c1ccccc1-c1[nH+]c2ccccc2s1
• InChI: InChI=1S/C13H9NO.C13H9NS2.Be/c15-11-5-1-3-9-6-7-10-4-2-8-14-13(10)12(9)11;15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;/h1-8,15H;1-8,15H;/q;;+2
• InChIKey: CEUFWHPRIDDWHG-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 51.34 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.59
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate?

The IUPAC name of beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate (CID 59219775) is beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate.

What is the SMILES notation for beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate?

The canonical SMILES for beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate is [Be+2].[O-]c1cccc2ccc3ccc[nH+]c3c12.[S-]c1ccccc1-c1[nH+]c2ccccc2s1.

What is the InChIKey of beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate?

The InChIKey is CEUFWHPRIDDWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO.C13H9NS2.Be/c15-11-5-1-3-9-6-7-10-4-2-8-14-13(10)12(9)11;15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;/h1-8,15H;1-8,15H;/q;;+2.

What are the key properties of beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate?

beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate has a molecular weight of 447.59 g/mol, XLogP of 4.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate is sourced from PubChem (CID 59219775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).