2,2'-diphenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

C39H24N2OS3+2 — CID 91801466

About 2,2'-diphenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

2,2'-diphenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (PubChem CID 91801466) has the molecular formula C39H24N2OS3+2 and a molecular weight of 632.84 g/mol. Its IUPAC name is 2,2'-diphenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].

Molecular Properties

• Compound Name: 2,2'-diphenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
• PubChem CID: 91801466
• Molecular Formula: C39H24N2OS3+2
• Molecular Weight: 632.84 g/mol
• Exact Mass: 632.10
• IUPAC Name: 2,2'-diphenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
• SMILES: c1ccc(-c2ccc3c(c2)-c2sc4ccccc4[n+]2C2(O3)Sc3ccc(-c4ccccc4)cc3-c3sc4ccccc4[n+]32)cc1
• InChI: InChI=1S/C39H24N2OS3/c1-3-11-25(12-4-1)27-19-21-33-29(23-27)37-40(31-15-7-9-17-35(31)43-37)39(42-33)41-32-16-8-10-18-36(32)44-38(41)30-24-28(20-22-34(30)45-39)26-13-5-2-6-14-26/h1-24H/q+2
• InChIKey: SCSBETNLAUNCNT-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 16.99 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.84
LogP ≤ 5	9.97
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'-diphenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]?

The IUPAC name of 2,2'-diphenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] (CID 91801466) is 2,2'-diphenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium].

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

The canonical SMILES for 2,2'-diphenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is c1ccc(-c2ccc3c(c2)-c2sc4ccccc4[n+]2C2(O3)Sc3ccc(-c4ccccc4)cc3-c3sc4ccccc4[n+]32)cc1.

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

The InChIKey is SCSBETNLAUNCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2OS3/c1-3-11-25(12-4-1)27-19-21-33-29(23-27)37-40(31-15-7-9-17-35(31)43-37)39(42-33)41-32-16-8-10-18-36(32)44-38(41)30-24-28(20-22-34(30)45-39)26-13-5-2-6-14-26/h1-24H/q+2.

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

2,2'-diphenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] has a molecular weight of 632.84 g/mol, XLogP of 9.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2'-diphenylspiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium] is sourced from PubChem (CID 91801466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).