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

C69H43N — CID 138729232

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

3'-phenanthren-3-yl-N-(4-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 138729232) has the molecular formula C69H43N and a molecular weight of 886.11 g/mol. Its IUPAC name is 3'-phenanthren-3-yl-N-(4-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

• Compound Name: 3'-phenanthren-3-yl-N-(4-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• PubChem CID: 138729232
• Molecular Formula: C69H43N
• Molecular Weight: 886.11 g/mol
• Exact Mass: 885.34
• IUPAC Name: 3'-phenanthren-3-yl-N-(4-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cc4c(cc3-c3ccc5ccc6ccccc6c5c3)-c3ccccc3C43c4ccccc4-c4ccccc43)cc2)cc1
• InChI: InChI=1S/C69H43N/c1-2-16-44(17-3-1)45-34-36-49(37-35-45)70(50-38-39-56-54-22-7-6-20-52(54)53-21-8-9-23-55(53)62(56)41-50)68-43-67-63(42-61(68)48-33-32-47-31-30-46-18-4-5-19-51(46)60(47)40-48)59-26-12-15-29-66(59)69(67)64-27-13-10-24-57(64)58-25-11-14-28-65(58)69/h1-43H
• InChIKey: DOIPBDWNWYHBBO-UHFFFAOYSA-N
• XLogP: 18.60
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.11
LogP ≤ 5	18.60
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'-phenanthren-3-yl-N-(4-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The IUPAC name of 3'-phenanthren-3-yl-N-(4-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (CID 138729232) is 3'-phenanthren-3-yl-N-(4-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

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

The canonical SMILES for 3'-phenanthren-3-yl-N-(4-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is c1ccc(-c2ccc(N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cc4c(cc3-c3ccc5ccc6ccccc6c5c3)-c3ccccc3C43c4ccccc4-c4ccccc43)cc2)cc1.

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

The InChIKey is DOIPBDWNWYHBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H43N/c1-2-16-44(17-3-1)45-34-36-49(37-35-45)70(50-38-39-56-54-22-7-6-20-52(54)53-21-8-9-23-55(53)62(56)41-50)68-43-67-63(42-61(68)48-33-32-47-31-30-46-18-4-5-19-51(46)60(47)40-48)59-26-12-15-29-66(59)69(67)64-27-13-10-24-57(64)58-25-11-14-28-65(58)69/h1-43H.

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

3'-phenanthren-3-yl-N-(4-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 886.11 g/mol, XLogP of 18.60, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-phenanthren-3-yl-N-(4-phenylphenyl)-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 138729232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).