2'-naphthalen-2-yl-2-(7-spiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-pyrido[1,2-c][1,3]benzothiazin-7-ium]-10-ylnaphthalen-2-yl)spiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]

C72H42N4OS6+4 — CID 90937452

About 2'-naphthalen-2-yl-2-(7-spiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-pyrido[1,2-c][1,3]benzothiazin-7-ium]-10-ylnaphthalen-2-yl)spiro[[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'-naphthalen-2-yl-2-(7-spiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-pyrido[1,2-c][1,3]benzothiazin-7-ium]-10-ylnaphthalen-2-yl)spiro[[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 90937452) has the molecular formula C72H42N4OS6+4 and a molecular weight of 1171.56 g/mol. Its IUPAC name is 2'-naphthalen-2-yl-2-(7-spiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-pyrido[1,2-c][1,3]benzothiazin-7-ium]-10-ylnaphthalen-2-yl)spiro[[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'-naphthalen-2-yl-2-(7-spiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-pyrido[1,2-c][1,3]benzothiazin-7-ium]-10-ylnaphthalen-2-yl)spiro[[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: 90937452
• Molecular Formula: C72H42N4OS6+4
• Molecular Weight: 1171.56 g/mol
• Exact Mass: 1170.17
• IUPAC Name: 2'-naphthalen-2-yl-2-(7-spiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-pyrido[1,2-c][1,3]benzothiazin-7-ium]-10-ylnaphthalen-2-yl)spiro[[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: c1ccc2c(c1)SC1(Sc3ccccc3-c3sc4cc(-c5ccc6ccc(-c7ccc8c(c7)-c7sc9ccccc9[n+]7C7(Oc9ccc(-c%10ccc%11ccccc%11c%10)cc9-c9sc%10ccccc%10[n+]97)S8)cc6c5)ccc4[n+]31)[n+]1ccccc1-2
• InChI: InChI=1S/C72H42N4OS6/c1-2-14-45-37-46(27-24-43(45)13-1)49-31-34-61-55(40-49)69-74(58-18-5-9-22-65(58)78-69)71(77-61)75-59-19-6-10-23-66(59)79-70(75)56-41-50(32-35-64(56)81-71)47-28-25-44-26-29-48(39-52(44)38-47)51-30-33-60-67(42-51)80-68-54-16-4-8-21-63(54)83-72(76(60)68)73-36-12-11-17-57(73)53-15-3-7-20-62(53)82-72/h1-42H/q+4
• InChIKey: RCNNYVHBTSDTLO-UHFFFAOYSA-N
• XLogP: 18.40
• TPSA: 24.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1171.56
LogP ≤ 5	18.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2'-naphthalen-2-yl-2-(7-spiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-pyrido[1,2-c][1,3]benzothiazin-7-ium]-10-ylnaphthalen-2-yl)spiro[[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'-naphthalen-2-yl-2-(7-spiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-pyrido[1,2-c][1,3]benzothiazin-7-ium]-10-ylnaphthalen-2-yl)spiro[[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 90937452) is 2'-naphthalen-2-yl-2-(7-spiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-pyrido[1,2-c][1,3]benzothiazin-7-ium]-10-ylnaphthalen-2-yl)spiro[[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'-naphthalen-2-yl-2-(7-spiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-pyrido[1,2-c][1,3]benzothiazin-7-ium]-10-ylnaphthalen-2-yl)spiro[[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'-naphthalen-2-yl-2-(7-spiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-pyrido[1,2-c][1,3]benzothiazin-7-ium]-10-ylnaphthalen-2-yl)spiro[[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 c1ccc2c(c1)SC1(Sc3ccccc3-c3sc4cc(-c5ccc6ccc(-c7ccc8c(c7)-c7sc9ccccc9[n+]7C7(Oc9ccc(-c%10ccc%11ccccc%11c%10)cc9-c9sc%10ccccc%10[n+]97)S8)cc6c5)ccc4[n+]31)[n+]1ccccc1-2.

What is the InChIKey of 2'-naphthalen-2-yl-2-(7-spiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-pyrido[1,2-c][1,3]benzothiazin-7-ium]-10-ylnaphthalen-2-yl)spiro[[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 RCNNYVHBTSDTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42N4OS6/c1-2-14-45-37-46(27-24-43(45)13-1)49-31-34-61-55(40-49)69-74(58-18-5-9-22-65(58)78-69)71(77-61)75-59-19-6-10-23-66(59)79-70(75)56-41-50(32-35-64(56)81-71)47-28-25-44-26-29-48(39-52(44)38-47)51-30-33-60-67(42-51)80-68-54-16-4-8-21-63(54)83-72(76(60)68)73-36-12-11-17-57(73)53-15-3-7-20-62(53)82-72/h1-42H/q+4.

What are the key properties of 2'-naphthalen-2-yl-2-(7-spiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-pyrido[1,2-c][1,3]benzothiazin-7-ium]-10-ylnaphthalen-2-yl)spiro[[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'-naphthalen-2-yl-2-(7-spiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-pyrido[1,2-c][1,3]benzothiazin-7-ium]-10-ylnaphthalen-2-yl)spiro[[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 1171.56 g/mol, XLogP of 18.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-naphthalen-2-yl-2-(7-spiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-pyrido[1,2-c][1,3]benzothiazin-7-ium]-10-ylnaphthalen-2-yl)spiro[[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 90937452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).