N-(9,9'-spirobi[fluorene]-2-ylmethyl)-N-(triphenylen-2-ylmethyl)aniline

C51H35N — CID 158201137

About N-(9,9'-spirobi[fluorene]-2-ylmethyl)-N-(triphenylen-2-ylmethyl)aniline

N-(9,9'-spirobi[fluorene]-2-ylmethyl)-N-(triphenylen-2-ylmethyl)aniline (PubChem CID 158201137) has the molecular formula C51H35N and a molecular weight of 661.85 g/mol. Its IUPAC name is N-(9,9'-spirobi[fluorene]-2-ylmethyl)-N-(triphenylen-2-ylmethyl)aniline.

Molecular Properties

• Compound Name: N-(9,9'-spirobi[fluorene]-2-ylmethyl)-N-(triphenylen-2-ylmethyl)aniline
• PubChem CID: 158201137
• Molecular Formula: C51H35N
• Molecular Weight: 661.85 g/mol
• Exact Mass: 661.28
• IUPAC Name: N-(9,9'-spirobi[fluorene]-2-ylmethyl)-N-(triphenylen-2-ylmethyl)aniline
• SMILES: c1ccc(N(Cc2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)Cc2ccc3c4ccccc4c4ccccc4c3c2)cc1
• InChI: InChI=1S/C51H35N/c1-2-14-36(15-3-1)52(32-34-26-28-41-39-18-5-4-16-37(39)38-17-6-7-19-40(38)46(41)30-34)33-35-27-29-45-44-22-10-13-25-49(44)51(50(45)31-35)47-23-11-8-20-42(47)43-21-9-12-24-48(43)51/h1-31H,32-33H2
• InChIKey: PSHNIJWWIMDJLO-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.85
LogP ≤ 5	12.70
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-(9,9'-spirobi[fluorene]-2-ylmethyl)-N-(triphenylen-2-ylmethyl)aniline?

The IUPAC name of N-(9,9'-spirobi[fluorene]-2-ylmethyl)-N-(triphenylen-2-ylmethyl)aniline (CID 158201137) is N-(9,9'-spirobi[fluorene]-2-ylmethyl)-N-(triphenylen-2-ylmethyl)aniline.

What is the SMILES notation for N-(9,9'-spirobi[fluorene]-2-ylmethyl)-N-(triphenylen-2-ylmethyl)aniline?

The canonical SMILES for N-(9,9'-spirobi[fluorene]-2-ylmethyl)-N-(triphenylen-2-ylmethyl)aniline is c1ccc(N(Cc2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)Cc2ccc3c4ccccc4c4ccccc4c3c2)cc1.

What is the InChIKey of N-(9,9'-spirobi[fluorene]-2-ylmethyl)-N-(triphenylen-2-ylmethyl)aniline?

The InChIKey is PSHNIJWWIMDJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N/c1-2-14-36(15-3-1)52(32-34-26-28-41-39-18-5-4-16-37(39)38-17-6-7-19-40(38)46(41)30-34)33-35-27-29-45-44-22-10-13-25-49(44)51(50(45)31-35)47-23-11-8-20-42(47)43-21-9-12-24-48(43)51/h1-31H,32-33H2.

What are the key properties of N-(9,9'-spirobi[fluorene]-2-ylmethyl)-N-(triphenylen-2-ylmethyl)aniline?

N-(9,9'-spirobi[fluorene]-2-ylmethyl)-N-(triphenylen-2-ylmethyl)aniline has a molecular weight of 661.85 g/mol, XLogP of 12.70, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9'-spirobi[fluorene]-2-ylmethyl)-N-(triphenylen-2-ylmethyl)aniline is sourced from PubChem (CID 158201137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).