beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);tri(quinolin-8-yloxy)alumane;zinc

C87H58AlBeN7O7S4Zn+2 — CID 158869682

IUPACberyllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);tri(quinolin-8-yloxy)alumane;zinc
SMILESOc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[Zn].c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/2C17H11NOS.2C13H9NOS.3C9H7NO.Al.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;3*11-8-5-1-3-7-4-2-6-10-9(7)8;;;/h2*1-10,19H;2*1-8,15H;3*1-6,11H;;;/q;;;;;;;+3;+2;/p-3
InChIKeyFPWKSCADVSQHMC-UHFFFAOYSA-K
MW1543.11 g/mol
LogP20.03
Rot. Bonds10

About beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);tri(quinolin-8-yloxy)alumane;zinc

beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);tri(quinolin-8-yloxy)alumane;zinc (PubChem CID 158869682) has the molecular formula C87H58AlBeN7O7S4Zn+2 and a molecular weight of 1543.11 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);tri(quinolin-8-yloxy)alumane;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);tri(quinolin-8-yloxy)alumane;zinc
PubChem CID158869682
Molecular FormulaC87H58AlBeN7O7S4Zn+2
Molecular Weight1543.11 g/mol
Exact Mass1540.25
IUPAC Nameberyllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);tri(quinolin-8-yloxy)alumane;zinc
SMILESOc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[Zn].c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/2C17H11NOS.2C13H9NOS.3C9H7NO.Al.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;3*11-8-5-1-3-7-4-2-6-10-9(7)8;;;/h2*1-10,19H;2*1-8,15H;3*1-6,11H;;;/q;;;;;;;+3;+2;/p-3
InChIKeyFPWKSCADVSQHMC-UHFFFAOYSA-K
XLogP20.03
TPSA207.00 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001543.11
LogP ≤ 520.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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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);tri(quinolin-8-yloxy)alumane;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);tri(quinolin-8-yloxy)alumane;zinc (CID 158869682) is beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);tri(quinolin-8-yloxy)alumane;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);tri(quinolin-8-yloxy)alumane;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);tri(quinolin-8-yloxy)alumane;zinc is Oc1ccccc1-c1nc2ccccc2s1.Oc1ccccc1-c1nc2ccccc2s1.[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[Zn].c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.
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);tri(quinolin-8-yloxy)alumane;zinc?
The InChIKey is FPWKSCADVSQHMC-UHFFFAOYSA-K. The full InChI is InChI=1S/2C17H11NOS.2C13H9NOS.3C9H7NO.Al.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;3*11-8-5-1-3-7-4-2-6-10-9(7)8;;;/h2*1-10,19H;2*1-8,15H;3*1-6,11H;;;/q;;;;;;;+3;+2;/p-3.
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);tri(quinolin-8-yloxy)alumane;zinc?
beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);bis(2-(1,3-benzothiazol-2-yl)phenol);tri(quinolin-8-yloxy)alumane;zinc has a molecular weight of 1543.11 g/mol, XLogP of 20.03, 10 rotatable bonds, 2 hydrogen bond donors, and 16 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);tri(quinolin-8-yloxy)alumane;zinc is sourced from PubChem (CID 158869682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).