N-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)-N-phenyldibenzofuran-3-amine

C54H37NOSSi2 — CID 149201955

About N-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)-N-phenyldibenzofuran-3-amine

N-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)-N-phenyldibenzofuran-3-amine (PubChem CID 149201955) has the molecular formula C54H37NOSSi2 and a molecular weight of 804.14 g/mol. Its IUPAC name is N-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)-N-phenyldibenzofuran-3-amine.

Molecular Properties

• Compound Name: N-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)-N-phenyldibenzofuran-3-amine
• PubChem CID: 149201955
• Molecular Formula: C54H37NOSSi2
• Molecular Weight: 804.14 g/mol
• Exact Mass: 803.21
• IUPAC Name: N-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)-N-phenyldibenzofuran-3-amine
• SMILES: c1ccc(N(c2ccc3c(c2)[Si]2(c4ccccc4Sc4ccccc42)c2ccccc2[Si]3(c2ccccc2)c2ccccc2)c2ccc3c(c2)oc2ccccc23)cc1
• InChI: InChI=1S/C54H37NOSSi2/c1-4-18-38(19-5-1)55(39-32-34-44-43-24-10-11-25-45(43)56-46(44)36-39)40-33-35-53-54(37-40)59(49-28-14-12-26-47(49)57-48-27-13-15-29-50(48)59)52-31-17-16-30-51(52)58(53,41-20-6-2-7-21-41)42-22-8-3-9-23-42/h1-37H
• InChIKey: XEWFTTIEVPGZFS-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.14
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)-N-phenyldibenzofuran-3-amine?

The IUPAC name of N-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)-N-phenyldibenzofuran-3-amine (CID 149201955) is N-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)-N-phenyldibenzofuran-3-amine.

What is the SMILES notation for N-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)-N-phenyldibenzofuran-3-amine?

The canonical SMILES for N-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)-N-phenyldibenzofuran-3-amine is c1ccc(N(c2ccc3c(c2)[Si]2(c4ccccc4Sc4ccccc42)c2ccccc2[Si]3(c2ccccc2)c2ccccc2)c2ccc3c(c2)oc2ccccc23)cc1.

What is the InChIKey of N-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)-N-phenyldibenzofuran-3-amine?

The InChIKey is XEWFTTIEVPGZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37NOSSi2/c1-4-18-38(19-5-1)55(39-32-34-44-43-24-10-11-25-45(43)56-46(44)36-39)40-33-35-53-54(37-40)59(49-28-14-12-26-47(49)57-48-27-13-15-29-50(48)59)52-31-17-16-30-51(52)58(53,41-20-6-2-7-21-41)42-22-8-3-9-23-42/h1-37H.

What are the key properties of N-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)-N-phenyldibenzofuran-3-amine?

N-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)-N-phenyldibenzofuran-3-amine has a molecular weight of 804.14 g/mol, XLogP of 8.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5',5'-diphenylspiro[benzo[b][1,4]benzothiasiline-10,10'-silanthrene]-2'-yl)-N-phenyldibenzofuran-3-amine is sourced from PubChem (CID 149201955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).