N-[2-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine

C61H39N — CID 130308426

About N-[2-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine

N-[2-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine (PubChem CID 130308426) has the molecular formula C61H39N and a molecular weight of 785.99 g/mol. Its IUPAC name is N-[2-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine.

Molecular Properties

• Compound Name: N-[2-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine
• PubChem CID: 130308426
• Molecular Formula: C61H39N
• Molecular Weight: 785.99 g/mol
• Exact Mass: 785.31
• IUPAC Name: N-[2-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine
• SMILES: c1ccc(-c2ccc(-c3ccccc3N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc1
• InChI: InChI=1S/C61H39N/c1-2-17-40(18-3-1)41-33-35-42(36-34-41)44-19-11-15-31-58(44)62(43-37-38-49-47-22-5-4-20-45(47)46-21-6-7-23-48(46)54(49)39-43)59-32-16-27-53-52-26-10-14-30-57(52)61(60(53)59)55-28-12-8-24-50(55)51-25-9-13-29-56(51)61/h1-39H
• InChIKey: SAGGVLOMELWYQJ-UHFFFAOYSA-N
• XLogP: 16.29
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.99
LogP ≤ 5	16.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine?

The IUPAC name of N-[2-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine (CID 130308426) is N-[2-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine.

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

The canonical SMILES for N-[2-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine is c1ccc(-c2ccc(-c3ccccc3N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)cc1.

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

The InChIKey is SAGGVLOMELWYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H39N/c1-2-17-40(18-3-1)41-33-35-42(36-34-41)44-19-11-15-31-58(44)62(43-37-38-49-47-22-5-4-20-45(47)46-21-6-7-23-48(46)54(49)39-43)59-32-16-27-53-52-26-10-14-30-57(52)61(60(53)59)55-28-12-8-24-50(55)51-25-9-13-29-56(51)61/h1-39H.

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

N-[2-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine has a molecular weight of 785.99 g/mol, XLogP of 16.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-1-amine is sourced from PubChem (CID 130308426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).