10,10'-diphenyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

C39H24N2O2S2+2 — CID 91409840

About 10,10'-diphenyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

10,10'-diphenyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (PubChem CID 91409840) has the molecular formula C39H24N2O2S2+2 and a molecular weight of 616.77 g/mol. Its IUPAC name is 10,10'-diphenyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].

Molecular Properties

• Compound Name: 10,10'-diphenyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
• PubChem CID: 91409840
• Molecular Formula: C39H24N2O2S2+2
• Molecular Weight: 616.77 g/mol
• Exact Mass: 616.13
• IUPAC Name: 10,10'-diphenyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
• SMILES: c1ccc(-c2ccc3c(c2)sc2[n+]3C3(Oc4ccccc4-2)Oc2ccccc2-c2sc4cc(-c5ccccc5)ccc4[n+]23)cc1
• InChI: InChI=1S/C39H24N2O2S2/c1-3-11-25(12-4-1)27-19-21-31-35(23-27)44-37-29-15-7-9-17-33(29)42-39(40(31)37)41-32-22-20-28(26-13-5-2-6-14-26)24-36(32)45-38(41)30-16-8-10-18-34(30)43-39/h1-24H/q+2
• InChIKey: YKOBZGNOYGKJPH-UHFFFAOYSA-N
• XLogP: 9.26
• TPSA: 26.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.77
LogP ≤ 5	9.26
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 10,10'-diphenyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?

The IUPAC name of 10,10'-diphenyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (CID 91409840) is 10,10'-diphenyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].

What is the SMILES notation for 10,10'-diphenyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?

The canonical SMILES for 10,10'-diphenyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is c1ccc(-c2ccc3c(c2)sc2[n+]3C3(Oc4ccccc4-2)Oc2ccccc2-c2sc4cc(-c5ccccc5)ccc4[n+]23)cc1.

What is the InChIKey of 10,10'-diphenyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?

The InChIKey is YKOBZGNOYGKJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2O2S2/c1-3-11-25(12-4-1)27-19-21-31-35(23-27)44-37-29-15-7-9-17-33(29)42-39(40(31)37)41-32-22-20-28(26-13-5-2-6-14-26)24-36(32)45-38(41)30-16-8-10-18-34(30)43-39/h1-24H/q+2.

What are the key properties of 10,10'-diphenyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?

10,10'-diphenyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] has a molecular weight of 616.77 g/mol, XLogP of 9.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10'-diphenyl-6,6'-spirobi[[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is sourced from PubChem (CID 91409840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).