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

C73H43NS — CID 138728990

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

3'-dibenzothiophen-4-yl-N,N-di(triphenylen-2-yl)-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 138728990) has the molecular formula C73H43NS and a molecular weight of 966.22 g/mol. Its IUPAC name is 3'-dibenzothiophen-4-yl-N,N-di(triphenylen-2-yl)-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

• Compound Name: 3'-dibenzothiophen-4-yl-N,N-di(triphenylen-2-yl)-9,9'-spirobi[fluorene]-2'-amine
• PubChem CID: 138728990
• Molecular Formula: C73H43NS
• Molecular Weight: 966.22 g/mol
• Exact Mass: 965.31
• IUPAC Name: 3'-dibenzothiophen-4-yl-N,N-di(triphenylen-2-yl)-9,9'-spirobi[fluorene]-2'-amine
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3cccc4c3sc3ccccc34)c(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3ccc4c5ccccc5c5ccccc5c4c3)cc21
• InChI: InChI=1S/C73H43NS/c1-3-22-50-46(18-1)48-20-5-7-24-52(48)62-40-44(36-38-54(50)62)74(45-37-39-55-51-23-4-2-19-47(51)49-21-6-8-25-53(49)63(55)41-45)70-43-69-64(42-65(70)61-31-17-30-60-59-29-12-16-35-71(59)75-72(60)61)58-28-11-15-34-68(58)73(69)66-32-13-9-26-56(66)57-27-10-14-33-67(57)73/h1-43H
• InChIKey: FSDYGISKFGZTLK-UHFFFAOYSA-N
• XLogP: 20.45
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.22
LogP ≤ 5	20.45
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-4-yl-N,N-di(triphenylen-2-yl)-9,9'-spirobi[fluorene]-2'-amine?

The IUPAC name of 3'-dibenzothiophen-4-yl-N,N-di(triphenylen-2-yl)-9,9'-spirobi[fluorene]-2'-amine (CID 138728990) is 3'-dibenzothiophen-4-yl-N,N-di(triphenylen-2-yl)-9,9'-spirobi[fluorene]-2'-amine.

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

The canonical SMILES for 3'-dibenzothiophen-4-yl-N,N-di(triphenylen-2-yl)-9,9'-spirobi[fluorene]-2'-amine is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2cc(-c3cccc4c3sc3ccccc34)c(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3ccc4c5ccccc5c5ccccc5c4c3)cc21.

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

The InChIKey is FSDYGISKFGZTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H43NS/c1-3-22-50-46(18-1)48-20-5-7-24-52(48)62-40-44(36-38-54(50)62)74(45-37-39-55-51-23-4-2-19-47(51)49-21-6-8-25-53(49)63(55)41-45)70-43-69-64(42-65(70)61-31-17-30-60-59-29-12-16-35-71(59)75-72(60)61)58-28-11-15-34-68(58)73(69)66-32-13-9-26-56(66)57-27-10-14-33-67(57)73/h1-43H.

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

3'-dibenzothiophen-4-yl-N,N-di(triphenylen-2-yl)-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 966.22 g/mol, XLogP of 20.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-dibenzothiophen-4-yl-N,N-di(triphenylen-2-yl)-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 138728990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).