beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);zinc

C60H40BeN4O4S4Zn+2 — CID 157101126

IUPACberyllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);zinc
SMILESOc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[Zn]
InChIInChI=1S/2C17H11NOS.2C13H9NOS.Be.Zn/c2*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;;/h2*1-10,19H;2*1-8,15H;;/q;;;;+2;
InChIKeyFAVYPCFMKIKYPP-UHFFFAOYSA-N
MW1083.67 g/mol
LogP14.17
Rot. Bonds4

About beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);zinc

beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);zinc (PubChem CID 157101126) has the molecular formula C60H40BeN4O4S4Zn+2 and a molecular weight of 1083.67 g/mol. Its IUPAC name is beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);zinc.

Molecular Properties

Compound Nameberyllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);zinc
PubChem CID157101126
Molecular FormulaC60H40BeN4O4S4Zn+2
Molecular Weight1083.67 g/mol
Exact Mass1081.13
IUPAC Nameberyllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);zinc
SMILESOc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[Zn]
InChIInChI=1S/2C17H11NOS.2C13H9NOS.Be.Zn/c2*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;;/h2*1-10,19H;2*1-8,15H;;/q;;;;+2;
InChIKeyFAVYPCFMKIKYPP-UHFFFAOYSA-N
XLogP14.17
TPSA140.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.67
LogP ≤ 514.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Tris[[3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxy]alumane
CID 23382152
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-(1,3-benzothiazol-3-ium-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenolate)
CID 57621712
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-(1,3-benzothiazol-3-ium-2-yl)-4-phenylphenolate)
CID 57621795
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(2-(1,3-benzothiazol-3-ium-2-yl)-4-(4-fluorophenyl)phenolate)
CID 57621870

Frequently Asked Questions

What is the IUPAC name of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);zinc?
The IUPAC name of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);zinc (CID 157101126) is beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);zinc.
What is the SMILES notation for beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);zinc?
The canonical SMILES for beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);zinc is Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[Zn].
What is the InChIKey of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);zinc?
The InChIKey is FAVYPCFMKIKYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H11NOS.2C13H9NOS.Be.Zn/c2*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13;;/h2*1-10,19H;2*1-8,15H;;/q;;;;+2;.
What are the key properties of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);zinc?
beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);zinc has a molecular weight of 1083.67 g/mol, XLogP of 14.17, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);zinc is sourced from PubChem (CID 157101126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).