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

C85H56Be4N4O4S4+8 — CID 159844149

IUPACtetraberyllium;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
SMILESCc1ccc(-c2[nH+]c3ccc4ccccc4c3s2)c([O-])c1.[Be+2].[Be+2].[Be+2].[Be+2].[O-]c1cc(-c2cccc3ccccc23)ccc1-c1[nH+]c2ccc3ccccc3c2s1.[O-]c1ccccc1-c1[nH+]c2cc3ccccc3cc2s1.[O-]c1ccccc1-c1[nH+]c2ccc3cc(-c4ccccc4)ccc3c2s1
InChIInChI=1S/C27H17NOS.C23H15NOS.C18H13NOS.C17H11NOS.4Be/c29-25-16-19(21-11-5-8-17-6-1-3-9-20(17)21)12-14-23(25)27-28-24-15-13-18-7-2-4-10-22(18)26(24)30-27;25-21-9-5-4-8-19(21)23-24-20-13-11-17-14-16(15-6-2-1-3-7-15)10-12-18(17)22(20)26-23;1-11-6-8-14(16(20)10-11)18-19-15-9-7-12-4-2-3-5-13(12)17(15)21-18;19-15-8-4-3-7-13(15)17-18-14-9-11-5-1-2-6-12(11)10-16(14)20-17;;;;/h1-16,29H;1-14,25H;2-10,20H,1H3;1-10,19H;;;;/q;;;;4*+2
InChIKeyQTXSTGWBZSFGPC-UHFFFAOYSA-N
MW1361.72 g/mol
LogP17.71
Rot. Bonds6

About 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

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 (PubChem CID 159844149) has the molecular formula C85H56Be4N4O4S4+8 and a molecular weight of 1361.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametetraberyllium;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
PubChem CID159844149
Molecular FormulaC85H56Be4N4O4S4+8
Molecular Weight1361.72 g/mol
Exact Mass1360.36
IUPAC Nametetraberyllium;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
SMILESCc1ccc(-c2[nH+]c3ccc4ccccc4c3s2)c([O-])c1.[Be+2].[Be+2].[Be+2].[Be+2].[O-]c1cc(-c2cccc3ccccc23)ccc1-c1[nH+]c2ccc3ccccc3c2s1.[O-]c1ccccc1-c1[nH+]c2cc3ccccc3cc2s1.[O-]c1ccccc1-c1[nH+]c2ccc3cc(-c4ccccc4)ccc3c2s1
InChIInChI=1S/C27H17NOS.C23H15NOS.C18H13NOS.C17H11NOS.4Be/c29-25-16-19(21-11-5-8-17-6-1-3-9-20(17)21)12-14-23(25)27-28-24-15-13-18-7-2-4-10-22(18)26(24)30-27;25-21-9-5-4-8-19(21)23-24-20-13-11-17-14-16(15-6-2-1-3-7-15)10-12-18(17)22(20)26-23;1-11-6-8-14(16(20)10-11)18-19-15-9-7-12-4-2-3-5-13(12)17(15)21-18;19-15-8-4-3-7-13(15)17-18-14-9-11-5-1-2-6-12(11)10-16(14)20-17;;;;/h1-16,29H;1-14,25H;2-10,20H,1H3;1-10,19H;;;;/q;;;;4*+2
InChIKeyQTXSTGWBZSFGPC-UHFFFAOYSA-N
XLogP17.71
TPSA148.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001361.72
LogP ≤ 517.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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-(5-phenylbenzo[e][1,3]benzothiazol-1-ium-2-yl)phenolate)
CID 57621634
Beryllium bis(2-(5-phenyl-1,3-benzothiazol-3-ium-2-yl)phenolate)
CID 57621636
Beryllium bis(2-(6-phenyl-1,3-benzothiazol-3-ium-2-yl)phenolate)
CID 57621680
Beryllium bis(2-(1,3-benzothiazol-3-ium-2-yl)-4-(9,9-dimethylfluoren-2-yl)phenolate)
CID 57621712
Beryllium bis(2-(5,6-diphenyl-1,3-benzothiazol-3-ium-2-yl)phenolate)
CID 57621775
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-phenanthro[9,10-d][1,3]thiazol-3-ium-2-ylphenolate)
CID 57621801
Beryllium bis(2-(5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)phenolate)
CID 57621816

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2[nH+]c3ccc4ccccc4c3s2)c([O-])c1.[Be+2].[Be+2].[Be+2].[Be+2].[O-]c1cc(-c2cccc3ccccc23)ccc1-c1[nH+]c2ccc3ccccc3c2s1.[O-]c1ccccc1-c1[nH+]c2cc3ccccc3cc2s1.[O-]c1ccccc1-c1[nH+]c2ccc3cc(-c4ccccc4)ccc3c2s1.
What is the InChIKey of 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?
The InChIKey is QTXSTGWBZSFGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17NOS.C23H15NOS.C18H13NOS.C17H11NOS.4Be/c29-25-16-19(21-11-5-8-17-6-1-3-9-20(17)21)12-14-23(25)27-28-24-15-13-18-7-2-4-10-22(18)26(24)30-27;25-21-9-5-4-8-19(21)23-24-20-13-11-17-14-16(15-6-2-1-3-7-15)10-12-18(17)22(20)26-23;1-11-6-8-14(16(20)10-11)18-19-15-9-7-12-4-2-3-5-13(12)17(15)21-18;19-15-8-4-3-7-13(15)17-18-14-9-11-5-1-2-6-12(11)10-16(14)20-17;;;;/h1-16,29H;1-14,25H;2-10,20H,1H3;1-10,19H;;;;/q;;;;4*+2.
What are the key properties of 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?
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 has a molecular weight of 1361.72 g/mol, XLogP of 17.71, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159844149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).