tetraberyllium;2-benzo[e][1,3]benzothiazol-1-ium-2-ylphenolate;2-benzo[g][1,3]benzothiazol-3-ium-2-ylphenolate;4-benzo[g][1,3]benzothiazol-3-ium-2-ylpyridin-3-olate;2-([1,3]thiazolo[5,4-f]quinolin-3-ium-2-yl)phenolate

C66H42Be4N6O4S4+8 — CID 157423646

IUPACtetraberyllium;2-benzo[e][1,3]benzothiazol-1-ium-2-ylphenolate;2-benzo[g][1,3]benzothiazol-3-ium-2-ylphenolate;4-benzo[g][1,3]benzothiazol-3-ium-2-ylpyridin-3-olate;2-([1,3]thiazolo[5,4-f]quinolin-3-ium-2-yl)phenolate
SMILES[Be+2].[Be+2].[Be+2].[Be+2].[O-]c1ccccc1-c1[nH+]c2c(ccc3ccccc32)s1.[O-]c1ccccc1-c1[nH+]c2ccc3ccccc3c2s1.[O-]c1ccccc1-c1[nH+]c2ccc3ncccc3c2s1.[O-]c1cnccc1-c1[nH+]c2ccc3ccccc3c2s1
InChIInChI=1S/2C17H11NOS.2C16H10N2OS.4Be/c19-15-8-4-3-7-13(15)17-18-14-10-9-11-5-1-2-6-12(11)16(14)20-17;19-14-8-4-3-7-13(14)17-18-16-12-6-2-1-5-11(12)9-10-15(16)20-17;19-14-6-2-1-4-11(14)16-18-13-8-7-12-10(15(13)20-16)5-3-9-17-12;19-14-9-17-8-7-12(14)16-18-13-6-5-10-3-1-2-4-11(10)15(13)20-16;;;;/h2*1-10,19H;2*1-9,19H;;;;/q;;;;4*+2
InChIKeyPOEJJCPWVDPPQL-UHFFFAOYSA-N
MW1147.42 g/mol
LogP11.70
Rot. Bonds4

About tetraberyllium;2-benzo[e][1,3]benzothiazol-1-ium-2-ylphenolate;2-benzo[g][1,3]benzothiazol-3-ium-2-ylphenolate;4-benzo[g][1,3]benzothiazol-3-ium-2-ylpyridin-3-olate;2-([1,3]thiazolo[5,4-f]quinolin-3-ium-2-yl)phenolate

tetraberyllium;2-benzo[e][1,3]benzothiazol-1-ium-2-ylphenolate;2-benzo[g][1,3]benzothiazol-3-ium-2-ylphenolate;4-benzo[g][1,3]benzothiazol-3-ium-2-ylpyridin-3-olate;2-([1,3]thiazolo[5,4-f]quinolin-3-ium-2-yl)phenolate (PubChem CID 157423646) has the molecular formula C66H42Be4N6O4S4+8 and a molecular weight of 1147.42 g/mol. Its IUPAC name is tetraberyllium;2-benzo[e][1,3]benzothiazol-1-ium-2-ylphenolate;2-benzo[g][1,3]benzothiazol-3-ium-2-ylphenolate;4-benzo[g][1,3]benzothiazol-3-ium-2-ylpyridin-3-olate;2-([1,3]thiazolo[5,4-f]quinolin-3-ium-2-yl)phenolate.

Molecular Properties

Compound Nametetraberyllium;2-benzo[e][1,3]benzothiazol-1-ium-2-ylphenolate;2-benzo[g][1,3]benzothiazol-3-ium-2-ylphenolate;4-benzo[g][1,3]benzothiazol-3-ium-2-ylpyridin-3-olate;2-([1,3]thiazolo[5,4-f]quinolin-3-ium-2-yl)phenolate
PubChem CID157423646
Molecular FormulaC66H42Be4N6O4S4+8
Molecular Weight1147.42 g/mol
Exact Mass1146.26
IUPAC Nametetraberyllium;2-benzo[e][1,3]benzothiazol-1-ium-2-ylphenolate;2-benzo[g][1,3]benzothiazol-3-ium-2-ylphenolate;4-benzo[g][1,3]benzothiazol-3-ium-2-ylpyridin-3-olate;2-([1,3]thiazolo[5,4-f]quinolin-3-ium-2-yl)phenolate
SMILES[Be+2].[Be+2].[Be+2].[Be+2].[O-]c1ccccc1-c1[nH+]c2c(ccc3ccccc32)s1.[O-]c1ccccc1-c1[nH+]c2ccc3ccccc3c2s1.[O-]c1ccccc1-c1[nH+]c2ccc3ncccc3c2s1.[O-]c1cnccc1-c1[nH+]c2ccc3ccccc3c2s1
InChIInChI=1S/2C17H11NOS.2C16H10N2OS.4Be/c19-15-8-4-3-7-13(15)17-18-14-10-9-11-5-1-2-6-12(11)16(14)20-17;19-14-8-4-3-7-13(14)17-18-16-12-6-2-1-5-11(12)9-10-15(16)20-17;19-14-6-2-1-4-11(14)16-18-13-8-7-12-10(15(13)20-16)5-3-9-17-12;19-14-9-17-8-7-12(14)16-18-13-6-5-10-3-1-2-4-11(10)15(13)20-16;;;;/h2*1-10,19H;2*1-9,19H;;;;/q;;;;4*+2
InChIKeyPOEJJCPWVDPPQL-UHFFFAOYSA-N
XLogP11.70
TPSA174.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.42
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tetraberyllium;2-benzo[e][1,3]benzothiazol-1-ium-2-ylphenolate;2-benzo[g][1,3]benzothiazol-3-ium-2-ylphenolate;4-benzo[g][1,3]benzothiazol-3-ium-2-ylpyridin-3-olate;2-([1,3]thiazolo[5,4-f]quinolin-3-ium-2-yl)phenolate with MolForge

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Related Compounds

Triberyllium;benzo[h]quinolin-1-ium-10-thiolate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4,6-dimethylphenolate);bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-triphenylsilylphenolate);2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylbenzenethiolate;2-(1,3-benzothiazol-2-yl)-4-naphthalen-2-ylphenol;ZINC
CID 157062332
Beryllium;ZINC;bis(2-benzo[e][1,3]benzothiazol-2-ylphenol);bis(2-benzo[g][1,3]benzothiazol-3-ium-2-ylphenolate);bis(2-benzo[g][1,3]benzothiazol-2-ylphenol);bis(2-(1,3-benzothiazol-2-yl)naphthalene-1-thiolate);ZINC
CID 157581546
Triberyllium;bis(2-(5,6-diphenyl-1,3-benzothiazol-3-ium-2-yl)phenolate);bis(2-(5-phenylbenzo[e][1,3]benzothiazol-1-ium-2-yl)phenolate);bis(2-(5-phenylbenzo[g][1,3]benzothiazol-3-ium-2-yl)phenolate)
CID 157709683
Tetraberyllium;bis(2-benzo[e][1,3]benzothiazol-1-ium-2-ylnaphthalen-1-olate);bis(3-benzo[e][1,3]benzothiazol-1-ium-2-ylnaphthalen-2-olate);bis(2-benzo[g][1,3]benzothiazol-3-ium-2-ylnaphthalen-1-olate);bis(3-(6-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-2-olate)
CID 158281192
Beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);tri(quinolin-8-yloxy)alumane
CID 158518018
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
Tetraberyllium;bis(2-(5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)phenolate);bis(2-(5-phenyl-1,3-benzothiazol-3-ium-2-yl)phenolate);bis(2-(6-phenyl-1,3-benzothiazol-3-ium-2-yl)phenolate);bis(2-(7-phenyl-1,3-benzothiazol-3-ium-2-yl)phenolate)
CID 158925567
Tetraberyllium;2-benzo[f][1,3]benzothiazol-3-ium-2-ylphenolate;2-benzo[g][1,3]benzothiazol-3-ium-2-yl-5-methylphenolate;2-benzo[g][1,3]benzothiazol-3-ium-2-yl-5-naphthalen-1-ylphenolate;2-(7-phenylbenzo[g][1,3]benzothiazol-3-ium-2-yl)phenolate
CID 159844149
Diberyllium;benzo[h]quinolin-1-ium-10-thiolate;2-(1,3-benzothiazol-3-ium-2-yl)benzenethiolate;bis(2-(1,3-benzothiazol-3-ium-2-yl)-4,6-dimethylphenolate);2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)benzenethiolate;2-(1,3-benzothiazol-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenol;ZINC
CID 160986180
Beryllium;7-fluoro-20-oxa-12-thia-1-azoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18-nonaene;20-oxa-12-thia-6-aza-1-azoniapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18-nonaene;2-(7-phenylbenzo[g][1,3]benzothiazol-3-ium-2-yl)phenolate
CID 161817386
Beryllium;bis(benzo[h]quinolin-1-ium-10-olate);9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene;3-thia-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene;3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 162273486

Frequently Asked Questions

What is the IUPAC name of tetraberyllium;2-benzo[e][1,3]benzothiazol-1-ium-2-ylphenolate;2-benzo[g][1,3]benzothiazol-3-ium-2-ylphenolate;4-benzo[g][1,3]benzothiazol-3-ium-2-ylpyridin-3-olate;2-([1,3]thiazolo[5,4-f]quinolin-3-ium-2-yl)phenolate?
The IUPAC name of tetraberyllium;2-benzo[e][1,3]benzothiazol-1-ium-2-ylphenolate;2-benzo[g][1,3]benzothiazol-3-ium-2-ylphenolate;4-benzo[g][1,3]benzothiazol-3-ium-2-ylpyridin-3-olate;2-([1,3]thiazolo[5,4-f]quinolin-3-ium-2-yl)phenolate (CID 157423646) is tetraberyllium;2-benzo[e][1,3]benzothiazol-1-ium-2-ylphenolate;2-benzo[g][1,3]benzothiazol-3-ium-2-ylphenolate;4-benzo[g][1,3]benzothiazol-3-ium-2-ylpyridin-3-olate;2-([1,3]thiazolo[5,4-f]quinolin-3-ium-2-yl)phenolate.
What is the SMILES notation for tetraberyllium;2-benzo[e][1,3]benzothiazol-1-ium-2-ylphenolate;2-benzo[g][1,3]benzothiazol-3-ium-2-ylphenolate;4-benzo[g][1,3]benzothiazol-3-ium-2-ylpyridin-3-olate;2-([1,3]thiazolo[5,4-f]quinolin-3-ium-2-yl)phenolate?
The canonical SMILES for tetraberyllium;2-benzo[e][1,3]benzothiazol-1-ium-2-ylphenolate;2-benzo[g][1,3]benzothiazol-3-ium-2-ylphenolate;4-benzo[g][1,3]benzothiazol-3-ium-2-ylpyridin-3-olate;2-([1,3]thiazolo[5,4-f]quinolin-3-ium-2-yl)phenolate is [Be+2].[Be+2].[Be+2].[Be+2].[O-]c1ccccc1-c1[nH+]c2c(ccc3ccccc32)s1.[O-]c1ccccc1-c1[nH+]c2ccc3ccccc3c2s1.[O-]c1ccccc1-c1[nH+]c2ccc3ncccc3c2s1.[O-]c1cnccc1-c1[nH+]c2ccc3ccccc3c2s1.
What is the InChIKey of tetraberyllium;2-benzo[e][1,3]benzothiazol-1-ium-2-ylphenolate;2-benzo[g][1,3]benzothiazol-3-ium-2-ylphenolate;4-benzo[g][1,3]benzothiazol-3-ium-2-ylpyridin-3-olate;2-([1,3]thiazolo[5,4-f]quinolin-3-ium-2-yl)phenolate?
The InChIKey is POEJJCPWVDPPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H11NOS.2C16H10N2OS.4Be/c19-15-8-4-3-7-13(15)17-18-14-10-9-11-5-1-2-6-12(11)16(14)20-17;19-14-8-4-3-7-13(14)17-18-16-12-6-2-1-5-11(12)9-10-15(16)20-17;19-14-6-2-1-4-11(14)16-18-13-8-7-12-10(15(13)20-16)5-3-9-17-12;19-14-9-17-8-7-12(14)16-18-13-6-5-10-3-1-2-4-11(10)15(13)20-16;;;;/h2*1-10,19H;2*1-9,19H;;;;/q;;;;4*+2.
What are the key properties of tetraberyllium;2-benzo[e][1,3]benzothiazol-1-ium-2-ylphenolate;2-benzo[g][1,3]benzothiazol-3-ium-2-ylphenolate;4-benzo[g][1,3]benzothiazol-3-ium-2-ylpyridin-3-olate;2-([1,3]thiazolo[5,4-f]quinolin-3-ium-2-yl)phenolate?
tetraberyllium;2-benzo[e][1,3]benzothiazol-1-ium-2-ylphenolate;2-benzo[g][1,3]benzothiazol-3-ium-2-ylphenolate;4-benzo[g][1,3]benzothiazol-3-ium-2-ylpyridin-3-olate;2-([1,3]thiazolo[5,4-f]quinolin-3-ium-2-yl)phenolate has a molecular weight of 1147.42 g/mol, XLogP of 11.70, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetraberyllium;2-benzo[e][1,3]benzothiazol-1-ium-2-ylphenolate;2-benzo[g][1,3]benzothiazol-3-ium-2-ylphenolate;4-benzo[g][1,3]benzothiazol-3-ium-2-ylpyridin-3-olate;2-([1,3]thiazolo[5,4-f]quinolin-3-ium-2-yl)phenolate is sourced from PubChem (CID 157423646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).