N-(4-naphthalen-1-ylphenyl)-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3-ylphenyl)dibenzofuran-3-amine

C58H37NO2SSi — CID 148686419

About N-(4-naphthalen-1-ylphenyl)-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3-ylphenyl)dibenzofuran-3-amine

N-(4-naphthalen-1-ylphenyl)-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3-ylphenyl)dibenzofuran-3-amine (PubChem CID 148686419) has the molecular formula C58H37NO2SSi and a molecular weight of 840.09 g/mol. Its IUPAC name is N-(4-naphthalen-1-ylphenyl)-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3-ylphenyl)dibenzofuran-3-amine.

Molecular Properties

• Compound Name: N-(4-naphthalen-1-ylphenyl)-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3-ylphenyl)dibenzofuran-3-amine
• PubChem CID: 148686419
• Molecular Formula: C58H37NO2SSi
• Molecular Weight: 840.09 g/mol
• Exact Mass: 839.23
• IUPAC Name: N-(4-naphthalen-1-ylphenyl)-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3-ylphenyl)dibenzofuran-3-amine
• SMILES: c1ccc2c(c1)Oc1ccccc1[Si]21c2ccccc2Sc2cc(-c3ccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc5c(c4)oc4ccccc45)cc3)ccc21
• InChI: InChI=1S/C58H37NO2SSi/c1-2-14-45-39(12-1)13-11-16-46(45)40-26-31-43(32-27-40)59(44-33-34-48-47-15-3-4-17-49(47)60-52(48)37-44)42-29-24-38(25-30-42)41-28-35-58-54(36-41)62-53-20-7-10-23-57(53)63(58)55-21-8-5-18-50(55)61-51-19-6-9-22-56(51)63/h1-37H
• InChIKey: NSPHOGPPPRHZRP-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 25.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.09
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3-ylphenyl)dibenzofuran-3-amine?

The IUPAC name of N-(4-naphthalen-1-ylphenyl)-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3-ylphenyl)dibenzofuran-3-amine (CID 148686419) is N-(4-naphthalen-1-ylphenyl)-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3-ylphenyl)dibenzofuran-3-amine.

What is the SMILES notation for N-(4-naphthalen-1-ylphenyl)-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3-ylphenyl)dibenzofuran-3-amine?

The canonical SMILES for N-(4-naphthalen-1-ylphenyl)-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3-ylphenyl)dibenzofuran-3-amine is c1ccc2c(c1)Oc1ccccc1[Si]21c2ccccc2Sc2cc(-c3ccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc5c(c4)oc4ccccc45)cc3)ccc21.

What is the InChIKey of N-(4-naphthalen-1-ylphenyl)-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3-ylphenyl)dibenzofuran-3-amine?

The InChIKey is NSPHOGPPPRHZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37NO2SSi/c1-2-14-45-39(12-1)13-11-16-46(45)40-26-31-43(32-27-40)59(44-33-34-48-47-15-3-4-17-49(47)60-52(48)37-44)42-29-24-38(25-30-42)41-28-35-58-54(36-41)62-53-20-7-10-23-57(53)63(58)55-21-8-5-18-50(55)61-51-19-6-9-22-56(51)63/h1-37H.

What are the key properties of N-(4-naphthalen-1-ylphenyl)-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3-ylphenyl)dibenzofuran-3-amine?

N-(4-naphthalen-1-ylphenyl)-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3-ylphenyl)dibenzofuran-3-amine has a molecular weight of 840.09 g/mol, XLogP of 13.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-naphthalen-1-ylphenyl)-N-(4-spiro[benzo[b][1,4]benzothiasiline-10,10'-benzo[b][1,4]benzoxasiline]-3-ylphenyl)dibenzofuran-3-amine is sourced from PubChem (CID 148686419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).