3'-(2-phenylphenyl)-N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

C67H43N — CID 138729793

About 3'-(2-phenylphenyl)-N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

3'-(2-phenylphenyl)-N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 138729793) has the molecular formula C67H43N and a molecular weight of 862.09 g/mol. Its IUPAC name is 3'-(2-phenylphenyl)-N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

• Compound Name: 3'-(2-phenylphenyl)-N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• PubChem CID: 138729793
• Molecular Formula: C67H43N
• Molecular Weight: 862.09 g/mol
• Exact Mass: 861.34
• IUPAC Name: 3'-(2-phenylphenyl)-N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• SMILES: c1ccc(-c2cccc(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cc4c(cc3-c3ccccc3-c3ccccc3)-c3ccccc3C43c4ccccc4-c4ccccc43)c2)cc1
• InChI: InChI=1S/C67H43N/c1-3-20-44(21-4-1)46-24-19-25-47(40-46)68(48-38-39-55-53-30-10-9-28-51(53)52-29-11-12-31-54(52)59(55)41-48)66-43-65-60(42-61(66)50-27-8-7-26-49(50)45-22-5-2-6-23-45)58-34-15-18-37-64(58)67(65)62-35-16-13-32-56(62)57-33-14-17-36-63(57)67/h1-43H
• InChIKey: JMUWBVJLFLNLFV-UHFFFAOYSA-N
• XLogP: 17.96
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.09
LogP ≤ 5	17.96
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 3'-(2-phenylphenyl)-N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The IUPAC name of 3'-(2-phenylphenyl)-N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (CID 138729793) is 3'-(2-phenylphenyl)-N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

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

The canonical SMILES for 3'-(2-phenylphenyl)-N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is c1ccc(-c2cccc(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cc4c(cc3-c3ccccc3-c3ccccc3)-c3ccccc3C43c4ccccc4-c4ccccc43)c2)cc1.

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

The InChIKey is JMUWBVJLFLNLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H43N/c1-3-20-44(21-4-1)46-24-19-25-47(40-46)68(48-38-39-55-53-30-10-9-28-51(53)52-29-11-12-31-54(52)59(55)41-48)66-43-65-60(42-61(66)50-27-8-7-26-49(50)45-22-5-2-6-23-45)58-34-15-18-37-64(58)67(65)62-35-16-13-32-56(62)57-33-14-17-36-63(57)67/h1-43H.

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

3'-(2-phenylphenyl)-N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 862.09 g/mol, XLogP of 17.96, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(2-phenylphenyl)-N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 138729793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).