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

C75H47N — CID 138729866

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

3'-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 138729866) has the molecular formula C75H47N and a molecular weight of 962.21 g/mol. Its IUPAC name is 3'-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

• Compound Name: 3'-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• PubChem CID: 138729866
• Molecular Formula: C75H47N
• Molecular Weight: 962.21 g/mol
• Exact Mass: 961.37
• IUPAC Name: 3'-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• SMILES: c1ccc(-c2cccc(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cc4c(cc3-c3ccc(-c5cc6ccccc6c6ccccc56)cc3)-c3ccccc3C43c4ccccc4-c4ccccc43)c2)cc1
• InChI: InChI=1S/C75H47N/c1-2-19-48(20-3-1)51-22-18-23-53(43-51)76(54-41-42-62-59-28-8-7-26-57(59)58-27-9-11-30-61(58)68(62)45-54)74-47-73-69(65-33-14-17-36-72(65)75(73)70-34-15-12-31-63(70)64-32-13-16-35-71(64)75)46-67(74)50-39-37-49(38-40-50)66-44-52-21-4-5-24-55(52)56-25-6-10-29-60(56)66/h1-47H
• InChIKey: IFESWGJXBUCUCW-UHFFFAOYSA-N
• XLogP: 20.27
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.21
LogP ≤ 5	20.27
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'-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The IUPAC name of 3'-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (CID 138729866) is 3'-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

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

The canonical SMILES for 3'-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is c1ccc(-c2cccc(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cc4c(cc3-c3ccc(-c5cc6ccccc6c6ccccc56)cc3)-c3ccccc3C43c4ccccc4-c4ccccc43)c2)cc1.

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

The InChIKey is IFESWGJXBUCUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H47N/c1-2-19-48(20-3-1)51-22-18-23-53(43-51)76(54-41-42-62-59-28-8-7-26-57(59)58-27-9-11-30-61(58)68(62)45-54)74-47-73-69(65-33-14-17-36-72(65)75(73)70-34-15-12-31-63(70)64-32-13-16-35-71(64)75)46-67(74)50-39-37-49(38-40-50)66-44-52-21-4-5-24-55(52)56-25-6-10-29-60(56)66/h1-47H.

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

3'-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 962.21 g/mol, XLogP of 20.27, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 138729866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).