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

C61H40AlBeN5O5S2+2 — CID 158518018

IUPACberyllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);tri(quinolin-8-yloxy)alumane
SMILES[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/2C17H11NOS.3C9H7NO.Al.Be/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;3*11-8-5-1-3-7-4-2-6-10-9(7)8;;/h2*1-10,19H;3*1-6,11H;;/q;;;;;+3;+2/p-3
InChIKeyHLWGGWBEGOFRNF-UHFFFAOYSA-K
MW1023.15 g/mol
LogP12.69
Rot. Bonds8

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

beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);tri(quinolin-8-yloxy)alumane (PubChem CID 158518018) has the molecular formula C61H40AlBeN5O5S2+2 and a molecular weight of 1023.15 g/mol. Its IUPAC name is beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);tri(quinolin-8-yloxy)alumane.

Molecular Properties

Compound Nameberyllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);tri(quinolin-8-yloxy)alumane
PubChem CID158518018
Molecular FormulaC61H40AlBeN5O5S2+2
Molecular Weight1023.15 g/mol
Exact Mass1022.24
IUPAC Nameberyllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);tri(quinolin-8-yloxy)alumane
SMILES[Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/2C17H11NOS.3C9H7NO.Al.Be/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;3*11-8-5-1-3-7-4-2-6-10-9(7)8;;/h2*1-10,19H;3*1-6,11H;;/q;;;;;+3;+2/p-3
InChIKeyHLWGGWBEGOFRNF-UHFFFAOYSA-K
XLogP12.69
TPSA140.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.15
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

Lithium;2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dipropylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-5-methyl-4-propylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-4-methyl-5-(3,3,3-trifluoropropyl)quinoline;1-(9,10-dinaphthalen-2-ylanthracen-2-yl)-[1]benzothiolo[2,3-c]pyridine;4-hydroxypent-3-en-2-one;tris(iridium);bis(pentane-2,4-dione);quinolin-1-ium-8-olate
CID 157781118
Beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)phenolate
CID 57735072
Beryllium;2-(1,3-benzothiazol-3-ium-2-yl)phenolate;quinolin-1-ium-8-olate
CID 57902313
Beryllium;benzo[h]quinolin-1-ium-10-olate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate
CID 59219775
Dilithium;5-[4-[4-(1,3-benzothiazol-2-yl)phenyl]-12-(8-oxidoquinolin-1-ium-5-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
CID 140600460
Lithium 5-[4-[4-(1,3-benzothiazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
CID 140600464
Lithium 7-[3-[4-(1,3-benzothiazol-2-yl)phenyl]anthracen-9-yl]quinolin-1-ium-8-olate
CID 140600465
Dilithium;7-[3-(1,3-benzothiazol-2-yl)-10-(8-oxidoquinolin-1-ium-7-yl)anthracen-9-yl]quinolin-1-ium-8-olate
CID 140600486
Lithium 5-[2-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate
CID 140600510
Lithium 7-[3-(1,3-benzothiazol-2-yl)anthracen-9-yl]quinolin-1-ium-8-olate
CID 140600525
Lithium 7-[4-(1,3-benzothiazol-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
CID 140600534
Lithium 5-[4-(1,3-benzothiazol-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium-8-olate
CID 140600537

Frequently Asked Questions

What is the IUPAC name of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);tri(quinolin-8-yloxy)alumane?
The IUPAC name of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);tri(quinolin-8-yloxy)alumane (CID 158518018) is beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);tri(quinolin-8-yloxy)alumane.
What is the SMILES notation for beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);tri(quinolin-8-yloxy)alumane?
The canonical SMILES for beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);tri(quinolin-8-yloxy)alumane is [Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);tri(quinolin-8-yloxy)alumane?
The InChIKey is HLWGGWBEGOFRNF-UHFFFAOYSA-K. The full InChI is InChI=1S/2C17H11NOS.3C9H7NO.Al.Be/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;3*11-8-5-1-3-7-4-2-6-10-9(7)8;;/h2*1-10,19H;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);tri(quinolin-8-yloxy)alumane?
beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);tri(quinolin-8-yloxy)alumane has a molecular weight of 1023.15 g/mol, XLogP of 12.69, 8 rotatable bonds, 0 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);tri(quinolin-8-yloxy)alumane is sourced from PubChem (CID 158518018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).