beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

C61H38BeN4O4S4+4 — CID 159856453

About beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (PubChem CID 159856453) has the molecular formula C61H38BeN4O4S4+4 and a molecular weight of 1028.28 g/mol. Its IUPAC name is beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].

Molecular Properties

• Compound Name: beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
• PubChem CID: 159856453
• Molecular Formula: C61H38BeN4O4S4+4
• Molecular Weight: 1028.28 g/mol
• Exact Mass: 1027.19
• IUPAC Name: beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
• SMILES: [Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.c1ccc2c(c1)OC1(Oc3ccccc3-c3sc4ccccc4[n+]31)[n+]1c-2sc2ccccc21
• InChI: InChI=1S/C27H16N2O2S2.2C17H11NOS.Be/c1-5-13-21-17(9-1)25-28(19-11-3-7-15-23(19)32-25)27(30-21)29-20-12-4-8-16-24(20)33-26(29)18-10-2-6-14-22(18)31-27;2*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;/h1-16H;2*1-10,19H;/q+2;;;+2
• InChIKey: PKEMROXITZOWOE-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 100.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.28
LogP ≤ 5	12.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?

The IUPAC name of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (CID 159856453) is beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].

What is the SMILES notation for beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?

The canonical SMILES for beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is [Be+2].[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.[O-]c1c(-c2[nH+]c3ccccc3s2)ccc2ccccc12.c1ccc2c(c1)OC1(Oc3ccccc3-c3sc4ccccc4[n+]31)[n+]1c-2sc2ccccc21.

What is the InChIKey of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?

The InChIKey is PKEMROXITZOWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2O2S2.2C17H11NOS.Be/c1-5-13-21-17(9-1)25-28(19-11-3-7-15-23(19)32-25)27(30-21)29-20-12-4-8-16-24(20)33-26(29)18-10-2-6-14-22(18)31-27;2*19-16-12-6-2-1-5-11(12)9-10-13(16)17-18-14-7-3-4-8-15(14)20-17;/h1-16H;2*1-10,19H;/q+2;;;+2.

What are the key properties of beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?

beryllium;bis(2-(1,3-benzothiazol-3-ium-2-yl)naphthalen-1-olate);6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] has a molecular weight of 1028.28 g/mol, XLogP of 12.76, 2 rotatable bonds, 0 hydrogen bond donors, and 8 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);6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is sourced from PubChem (CID 159856453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).