beryllium bis(2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate)

C36H26BeN2O2S2+2 — CID 140815315

IUPACberyllium bis(2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate)
SMILESCc1ccc2sc(-c3ccc4ccccc4c3[O-])[nH+]c2c1.Cc1ccc2sc(-c3ccc4ccccc4c3[O-])[nH+]c2c1.[Be+2]
InChIInChI=1S/2C18H13NOS.Be/c2*1-11-6-9-16-15(10-11)19-18(21-16)14-8-7-12-4-2-3-5-13(12)17(14)20;/h2*2-10,20H,1H3;/q;;+2
InChIKeyYIJFJHLDFNRPJJ-UHFFFAOYSA-N
MW591.76 g/mol
LogP7.45
Rot. Bonds2

About beryllium bis(2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate)

beryllium bis(2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate) (PubChem CID 140815315) has the molecular formula C36H26BeN2O2S2+2 and a molecular weight of 591.76 g/mol. Its IUPAC name is beryllium bis(2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate).

Molecular Properties

Compound Nameberyllium bis(2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate)
PubChem CID140815315
Molecular FormulaC36H26BeN2O2S2+2
Molecular Weight591.76 g/mol
Exact Mass591.15
IUPAC Nameberyllium bis(2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate)
SMILESCc1ccc2sc(-c3ccc4ccccc4c3[O-])[nH+]c2c1.Cc1ccc2sc(-c3ccc4ccccc4c3[O-])[nH+]c2c1.[Be+2]
InChIInChI=1S/2C18H13NOS.Be/c2*1-11-6-9-16-15(10-11)19-18(21-16)14-8-7-12-4-2-3-5-13(12)17(14)20;/h2*2-10,20H,1H3;/q;;+2
InChIKeyYIJFJHLDFNRPJJ-UHFFFAOYSA-N
XLogP7.45
TPSA74.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Beryllium bis(2-(1,3-benzothiazol-3-ium-2-yl)phenolate)
CID 57621757
11,11-Diphenyl-12-oxa-3-thia-10-azonia-11-boranuidapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4,6,8,14,16,18,20-nonaene
CID 139160728
3-(1,3-Benzothiazol-2-yl)-1-[3-(1,3-benzothiazol-2-yl)-2-hydroxynaphthalen-1-yl]naphthalen-2-ol
CID 137082980
Sodium 3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-olate
CID 23382135
Tris[[3,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-yl]oxy]alumane
CID 23382152
2-[22-(1,3-Benzothiazol-2-yl)-15,20-dioxaheptacyclo[14.10.2.02,7.08,28.09,14.019,27.021,26]octacosa-1(27),2,4,6,8(28),9(14),10,12,16,18,21(26),22,24-tridecaen-13-yl]-1,3-benzothiazole
CID 57564671
2-[20-(1,3-Benzothiazol-2-yl)-9,22-dioxaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3(8),4,6,10,12,14(28),15(27),16(21),17,19,23,25-tridecaen-7-yl]-1,3-benzothiazole
CID 57564834
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-(1,3-benzothiazol-3-ium-2-yl)-4-methylphenolate)
CID 57621661

Frequently Asked Questions

What is the IUPAC name of beryllium bis(2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate)?
The IUPAC name of beryllium bis(2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate) (CID 140815315) is beryllium bis(2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate).
What is the SMILES notation for beryllium bis(2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate)?
The canonical SMILES for beryllium bis(2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate) is Cc1ccc2sc(-c3ccc4ccccc4c3[O-])[nH+]c2c1.Cc1ccc2sc(-c3ccc4ccccc4c3[O-])[nH+]c2c1.[Be+2].
What is the InChIKey of beryllium bis(2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate)?
The InChIKey is YIJFJHLDFNRPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H13NOS.Be/c2*1-11-6-9-16-15(10-11)19-18(21-16)14-8-7-12-4-2-3-5-13(12)17(14)20;/h2*2-10,20H,1H3;/q;;+2.
What are the key properties of beryllium bis(2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate)?
beryllium bis(2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate) has a molecular weight of 591.76 g/mol, XLogP of 7.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for beryllium bis(2-(5-methyl-1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate) is sourced from PubChem (CID 140815315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).