3'-dibenzothiophen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

C71H43NS — CID 138729582

About 3'-dibenzothiophen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

3'-dibenzothiophen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 138729582) has the molecular formula C71H43NS and a molecular weight of 942.20 g/mol. Its IUPAC name is 3'-dibenzothiophen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

• Compound Name: 3'-dibenzothiophen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• PubChem CID: 138729582
• Molecular Formula: C71H43NS
• Molecular Weight: 942.20 g/mol
• Exact Mass: 941.31
• IUPAC Name: 3'-dibenzothiophen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3ccc4sc5ccccc5c4c3)c(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc21
• InChI: InChI=1S/C71H43NS/c1-2-16-46-39-47(30-29-44(46)15-1)45-31-34-49(35-32-45)72(50-36-37-55-53-19-4-3-17-51(53)52-18-5-6-20-54(52)61(55)41-50)68-43-67-62(42-60(68)48-33-38-70-63(40-48)59-24-10-14-28-69(59)73-70)58-23-9-13-27-66(58)71(67)64-25-11-7-21-56(64)57-22-8-12-26-65(57)71/h1-43H
• InChIKey: WOCGISYPHHQGMP-UHFFFAOYSA-N
• XLogP: 19.81
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.20
LogP ≤ 5	19.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3'-dibenzothiophen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The IUPAC name of 3'-dibenzothiophen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (CID 138729582) is 3'-dibenzothiophen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

What is the SMILES notation for 3'-dibenzothiophen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The canonical SMILES for 3'-dibenzothiophen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3ccc4sc5ccccc5c4c3)c(N(c3ccc(-c4ccc5ccccc5c4)cc3)c3ccc4c5ccccc5c5ccccc5c4c3)cc21.

What is the InChIKey of 3'-dibenzothiophen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The InChIKey is WOCGISYPHHQGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H43NS/c1-2-16-46-39-47(30-29-44(46)15-1)45-31-34-49(35-32-45)72(50-36-37-55-53-19-4-3-17-51(53)52-18-5-6-20-54(52)61(55)41-50)68-43-67-62(42-60(68)48-33-38-70-63(40-48)59-24-10-14-28-69(59)73-70)58-23-9-13-27-66(58)71(67)64-25-11-7-21-56(64)57-22-8-12-26-65(57)71/h1-43H.

What are the key properties of 3'-dibenzothiophen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

3'-dibenzothiophen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 942.20 g/mol, XLogP of 19.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-dibenzothiophen-2-yl-N-(4-naphthalen-2-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 138729582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).