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

C61H37NS — CID 130308853

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

N-(3-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine (PubChem CID 130308853) has the molecular formula C61H37NS and a molecular weight of 816.04 g/mol. Its IUPAC name is N-(3-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine.

Molecular Properties

• Compound Name: N-(3-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
• PubChem CID: 130308853
• Molecular Formula: C61H37NS
• Molecular Weight: 816.04 g/mol
• Exact Mass: 815.26
• IUPAC Name: N-(3-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine
• SMILES: c1cc(-c2cccc3sc4ccccc4c23)cc(N(c2ccc3c4ccccc4c4ccccc4c3c2)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c1
• InChI: InChI=1S/C61H37NS/c1-2-20-44-42(18-1)43-19-3-4-21-45(43)51-37-40(34-35-46(44)51)62(39-17-13-16-38(36-39)41-26-14-33-58-59(41)50-25-8-12-32-57(50)63-58)56-31-15-30-55-60(56)49-24-7-11-29-54(49)61(55)52-27-9-5-22-47(52)48-23-6-10-28-53(48)61/h1-37H
• InChIKey: ZYEHVYBLKBNBKP-UHFFFAOYSA-N
• XLogP: 16.99
• TPSA: 3.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.04
LogP ≤ 5	16.99
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 N-(3-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine?

The IUPAC name of N-(3-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine (CID 130308853) is N-(3-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine.

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

The canonical SMILES for N-(3-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine is c1cc(-c2cccc3sc4ccccc4c23)cc(N(c2ccc3c4ccccc4c4ccccc4c3c2)c2cccc3c2-c2ccccc2C32c3ccccc3-c3ccccc32)c1.

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

The InChIKey is ZYEHVYBLKBNBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37NS/c1-2-20-44-42(18-1)43-19-3-4-21-45(43)51-37-40(34-35-46(44)51)62(39-17-13-16-38(36-39)41-26-14-33-58-59(41)50-25-8-12-32-57(50)63-58)56-31-15-30-55-60(56)49-24-7-11-29-54(49)61(55)52-27-9-5-22-47(52)48-23-6-10-28-53(48)61/h1-37H.

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

N-(3-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine has a molecular weight of 816.04 g/mol, XLogP of 16.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-dibenzothiophen-1-ylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-4-amine is sourced from PubChem (CID 130308853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).