beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)cyclohexa-1,5-dien-1-olate

C26H20BeN2O2S+2 — CID 143516717

IUPACberyllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)cyclohexa-1,5-dien-1-olate
SMILES[Be+2].[O-]C1=C(c2[nH+]c3ccccc3s2)CCC=C1.[O-]c1cccc2ccc3ccc[nH+]c3c12
InChIInChI=1S/C13H11NOS.C13H9NO.Be/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;15-11-5-1-3-9-6-7-10-4-2-8-14-13(10)12(9)11;/h2-4,6-8,15H,1,5H2;1-8,15H;/q;;+2
InChIKeySKCZERGFINKFLU-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.64
Rot. Bonds1

About beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)cyclohexa-1,5-dien-1-olate

beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)cyclohexa-1,5-dien-1-olate (PubChem CID 143516717) has the molecular formula C26H20BeN2O2S+2 and a molecular weight of 433.54 g/mol. Its IUPAC name is beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)cyclohexa-1,5-dien-1-olate.

Molecular Properties

Compound Nameberyllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)cyclohexa-1,5-dien-1-olate
PubChem CID143516717
Molecular FormulaC26H20BeN2O2S+2
Molecular Weight433.54 g/mol
Exact Mass433.14
IUPAC Nameberyllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)cyclohexa-1,5-dien-1-olate
SMILES[Be+2].[O-]C1=C(c2[nH+]c3ccccc3s2)CCC=C1.[O-]c1cccc2ccc3ccc[nH+]c3c12
InChIInChI=1S/C13H11NOS.C13H9NO.Be/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;15-11-5-1-3-9-6-7-10-4-2-8-14-13(10)12(9)11;/h2-4,6-8,15H,1,5H2;1-8,15H;/q;;+2
InChIKeySKCZERGFINKFLU-UHFFFAOYSA-N
XLogP3.64
TPSA74.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Beryllium bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-naphthalen-2-ylphenolate)
CID 57621621
Beryllium bis(3-benzo[e][1,3]benzothiazol-1-ium-2-ylnaphthalen-2-olate)
CID 57621627
Beryllium bis(2-benzo[e][1,3]benzothiazol-1-ium-2-ylnaphthalen-1-olate)
CID 57621782
Beryllium bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate)
CID 57621789
Beryllium bis(2-benzo[g][1,3]benzothiazol-3-ium-2-ylnaphthalen-1-olate)
CID 57621823
Beryllium bis(3-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate)
CID 57621834
Beryllium bis(3-benzo[g][1,3]benzothiazol-3-ium-2-ylnaphthalen-2-olate)
CID 57621839
Beryllium bis(3-(5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate)
CID 57621866
Beryllium bis(3-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate)
CID 57621875
Beryllium bis(2-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate)
CID 57621888
Beryllium bis(2-(5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate)
CID 57621897
Beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)phenolate
CID 57735072

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)cyclohexa-1,5-dien-1-olate?
The IUPAC name of beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)cyclohexa-1,5-dien-1-olate (CID 143516717) is beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)cyclohexa-1,5-dien-1-olate.
What is the SMILES notation for beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)cyclohexa-1,5-dien-1-olate?
The canonical SMILES for beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)cyclohexa-1,5-dien-1-olate is [Be+2].[O-]C1=C(c2[nH+]c3ccccc3s2)CCC=C1.[O-]c1cccc2ccc3ccc[nH+]c3c12.
What is the InChIKey of beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)cyclohexa-1,5-dien-1-olate?
The InChIKey is SKCZERGFINKFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS.C13H9NO.Be/c15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;15-11-5-1-3-9-6-7-10-4-2-8-14-13(10)12(9)11;/h2-4,6-8,15H,1,5H2;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)cyclohexa-1,5-dien-1-olate?
beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)cyclohexa-1,5-dien-1-olate has a molecular weight of 433.54 g/mol, XLogP of 3.64, 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)cyclohexa-1,5-dien-1-olate is sourced from PubChem (CID 143516717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).