2,2'-dinaphthalen-2-yl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

C47H28N2O2S2+2 — CID 91463545

About 2,2'-dinaphthalen-2-yl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

2,2'-dinaphthalen-2-yl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (PubChem CID 91463545) has the molecular formula C47H28N2O2S2+2 and a molecular weight of 716.89 g/mol. Its IUPAC name is 2,2'-dinaphthalen-2-yl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].

Molecular Properties

• Compound Name: 2,2'-dinaphthalen-2-yl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
• PubChem CID: 91463545
• Molecular Formula: C47H28N2O2S2+2
• Molecular Weight: 716.89 g/mol
• Exact Mass: 716.16
• IUPAC Name: 2,2'-dinaphthalen-2-yl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
• SMILES: c1ccc2cc(-c3ccc4c(c3)-c3sc5ccccc5[n+]3C3(O4)Oc4ccc(-c5ccc6ccccc6c5)cc4-c4sc5ccccc5[n+]43)ccc2c1
• InChI: InChI=1S/C47H28N2O2S2/c1-3-11-31-25-33(19-17-29(31)9-1)35-21-23-41-37(27-35)45-48(39-13-5-7-15-43(39)52-45)47(50-41)49-40-14-6-8-16-44(40)53-46(49)38-28-36(22-24-42(38)51-47)34-20-18-30-10-2-4-12-32(30)26-34/h1-28H/q+2
• InChIKey: HCOXOVICAXEFPF-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 26.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.89
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2'-dinaphthalen-2-yl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?

The IUPAC name of 2,2'-dinaphthalen-2-yl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (CID 91463545) is 2,2'-dinaphthalen-2-yl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].

What is the SMILES notation for 2,2'-dinaphthalen-2-yl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?

The canonical SMILES for 2,2'-dinaphthalen-2-yl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is c1ccc2cc(-c3ccc4c(c3)-c3sc5ccccc5[n+]3C3(O4)Oc4ccc(-c5ccc6ccccc6c5)cc4-c4sc5ccccc5[n+]43)ccc2c1.

What is the InChIKey of 2,2'-dinaphthalen-2-yl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?

The InChIKey is HCOXOVICAXEFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2O2S2/c1-3-11-31-25-33(19-17-29(31)9-1)35-21-23-41-37(27-35)45-48(39-13-5-7-15-43(39)52-45)47(50-41)49-40-14-6-8-16-44(40)53-46(49)38-28-36(22-24-42(38)51-47)34-20-18-30-10-2-4-12-32(30)26-34/h1-28H/q+2.

What are the key properties of 2,2'-dinaphthalen-2-yl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?

2,2'-dinaphthalen-2-yl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] has a molecular weight of 716.89 g/mol, XLogP of 11.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2'-dinaphthalen-2-yl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is sourced from PubChem (CID 91463545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).