N-spiro[fluorene-9,9'-thioxanthene]-4-yl-N-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-4-amine

C74H45NOS — CID 138477586

About N-spiro[fluorene-9,9'-thioxanthene]-4-yl-N-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-4-amine

N-spiro[fluorene-9,9'-thioxanthene]-4-yl-N-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-4-amine (PubChem CID 138477586) has the molecular formula C74H45NOS and a molecular weight of 996.25 g/mol. Its IUPAC name is N-spiro[fluorene-9,9'-thioxanthene]-4-yl-N-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-4-amine.

Molecular Properties

• Compound Name: N-spiro[fluorene-9,9'-thioxanthene]-4-yl-N-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-4-amine
• PubChem CID: 138477586
• Molecular Formula: C74H45NOS
• Molecular Weight: 996.25 g/mol
• Exact Mass: 995.32
• IUPAC Name: N-spiro[fluorene-9,9'-thioxanthene]-4-yl-N-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-4-amine
• SMILES: c1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2c(N(c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)c3cccc4c3-c3ccccc3C43c4ccccc4Sc4ccccc43)cccc21
• InChI: InChI=1S/C74H45NOS/c1-2-21-51-49(19-1)50-20-3-4-22-52(50)56-45-47(41-44-53(51)56)46-39-42-48(43-40-46)75(65-33-17-31-63-71(65)54-23-5-7-25-57(54)73(63)59-27-9-13-35-67(59)76-68-36-14-10-28-60(68)73)66-34-18-32-64-72(66)55-24-6-8-26-58(55)74(64)61-29-11-15-37-69(61)77-70-38-16-12-30-62(70)74/h1-45H
• InChIKey: UUILDUQTUCMFSU-UHFFFAOYSA-N
• XLogP: 19.58
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.25
LogP ≤ 5	19.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-spiro[fluorene-9,9'-thioxanthene]-4-yl-N-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-4-amine?

The IUPAC name of N-spiro[fluorene-9,9'-thioxanthene]-4-yl-N-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-4-amine (CID 138477586) is N-spiro[fluorene-9,9'-thioxanthene]-4-yl-N-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-4-amine.

What is the SMILES notation for N-spiro[fluorene-9,9'-thioxanthene]-4-yl-N-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-4-amine?

The canonical SMILES for N-spiro[fluorene-9,9'-thioxanthene]-4-yl-N-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-4-amine is c1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2c(N(c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)c3cccc4c3-c3ccccc3C43c4ccccc4Sc4ccccc43)cccc21.

What is the InChIKey of N-spiro[fluorene-9,9'-thioxanthene]-4-yl-N-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-4-amine?

The InChIKey is UUILDUQTUCMFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H45NOS/c1-2-21-51-49(19-1)50-20-3-4-22-52(50)56-45-47(41-44-53(51)56)46-39-42-48(43-40-46)75(65-33-17-31-63-71(65)54-23-5-7-25-57(54)73(63)59-27-9-13-35-67(59)76-68-36-14-10-28-60(68)73)66-34-18-32-64-72(66)55-24-6-8-26-58(55)74(64)61-29-11-15-37-69(61)77-70-38-16-12-30-62(70)74/h1-45H.

What are the key properties of N-spiro[fluorene-9,9'-thioxanthene]-4-yl-N-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-4-amine?

N-spiro[fluorene-9,9'-thioxanthene]-4-yl-N-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-4-amine has a molecular weight of 996.25 g/mol, XLogP of 19.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-spiro[fluorene-9,9'-thioxanthene]-4-yl-N-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-4-amine is sourced from PubChem (CID 138477586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).