3'-dibenzothiophen-1-yl-N-(2,4-diphenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

C73H45NS — CID 138729890

About 3'-dibenzothiophen-1-yl-N-(2,4-diphenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

3'-dibenzothiophen-1-yl-N-(2,4-diphenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 138729890) has the molecular formula C73H45NS and a molecular weight of 968.24 g/mol. Its IUPAC name is 3'-dibenzothiophen-1-yl-N-(2,4-diphenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

• Compound Name: 3'-dibenzothiophen-1-yl-N-(2,4-diphenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• PubChem CID: 138729890
• Molecular Formula: C73H45NS
• Molecular Weight: 968.24 g/mol
• Exact Mass: 967.33
• IUPAC Name: 3'-dibenzothiophen-1-yl-N-(2,4-diphenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cc4c(cc3-c3cccc5sc6ccccc6c35)-c3ccccc3C43c4ccccc4-c4ccccc43)c(-c3ccccc3)c2)cc1
• InChI: InChI=1S/C73H45NS/c1-3-20-46(21-4-1)48-38-41-68(60(42-48)47-22-5-2-6-23-47)74(49-39-40-54-52-26-8-7-24-50(52)51-25-9-10-27-53(51)61(54)43-49)69-45-67-62(44-63(69)58-32-19-37-71-72(58)59-31-14-18-36-70(59)75-71)57-30-13-17-35-66(57)73(67)64-33-15-11-28-55(64)56-29-12-16-34-65(56)73/h1-45H
• InChIKey: ZCKQIXITSWJUPB-UHFFFAOYSA-N
• XLogP: 20.33
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.24
LogP ≤ 5	20.33
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-1-yl-N-(2,4-diphenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The IUPAC name of 3'-dibenzothiophen-1-yl-N-(2,4-diphenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (CID 138729890) is 3'-dibenzothiophen-1-yl-N-(2,4-diphenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

What is the SMILES notation for 3'-dibenzothiophen-1-yl-N-(2,4-diphenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The canonical SMILES for 3'-dibenzothiophen-1-yl-N-(2,4-diphenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is c1ccc(-c2ccc(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cc4c(cc3-c3cccc5sc6ccccc6c35)-c3ccccc3C43c4ccccc4-c4ccccc43)c(-c3ccccc3)c2)cc1.

What is the InChIKey of 3'-dibenzothiophen-1-yl-N-(2,4-diphenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The InChIKey is ZCKQIXITSWJUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H45NS/c1-3-20-46(21-4-1)48-38-41-68(60(42-48)47-22-5-2-6-23-47)74(49-39-40-54-52-26-8-7-24-50(52)51-25-9-10-27-53(51)61(54)43-49)69-45-67-62(44-63(69)58-32-19-37-71-72(58)59-31-14-18-36-70(59)75-71)57-30-13-17-35-66(57)73(67)64-33-15-11-28-55(64)56-29-12-16-34-65(56)73/h1-45H.

What are the key properties of 3'-dibenzothiophen-1-yl-N-(2,4-diphenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

3'-dibenzothiophen-1-yl-N-(2,4-diphenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 968.24 g/mol, XLogP of 20.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-dibenzothiophen-1-yl-N-(2,4-diphenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 138729890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).