2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine

C₃₆H₂₁NOS — CID 146262715

About 2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine

2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine (PubChem CID 146262715) has the molecular formula C₃₆H₂₁NOS and a molecular weight of 515.64 g/mol. Its IUPAC name is 2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

• Compound Name: 2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine
• PubChem CID: 146262715
• Molecular Formula: C₃₆H₂₁NOS
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.13
• IUPAC Name: 2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine
• SMILES: c1ccc2c(c1)Oc1ccc(-c3ccc4sc5ccccc5c4n3)cc1C21c2ccccc2-c2ccccc21
• InChI: InChI=1S/C36H21NOS/c1-4-12-26-23(9-1)24-10-2-5-13-27(24)36(26)28-14-6-7-15-31(28)38-32-19-17-22(21-29(32)36)30-18-20-34-35(37-30)25-11-3-8-16-33(25)39-34/h1-21H
• InChIKey: GXPCSXWUZQALMW-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 22.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine?

The IUPAC name of 2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine (CID 146262715) is 2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine.

What is the SMILES notation for 2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine?

The canonical SMILES for 2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine is c1ccc2c(c1)Oc1ccc(-c3ccc4sc5ccccc5c4n3)cc1C21c2ccccc2-c2ccccc21.

What is the InChIKey of 2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine?

The InChIKey is GXPCSXWUZQALMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21NOS/c1-4-12-26-23(9-1)24-10-2-5-13-27(24)36(26)28-14-6-7-15-31(28)38-32-19-17-22(21-29(32)36)30-18-20-34-35(37-30)25-11-3-8-16-33(25)39-34/h1-21H.

What are the key properties of 2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine?

2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 515.64 g/mol, XLogP of 9.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-spiro[fluorene-9,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 146262715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146262715 — identifiers, structure, computed properties (public domain)

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