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

C71H45N — CID 138729933

About 3'-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine

3'-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (PubChem CID 138729933) has the molecular formula C71H45N and a molecular weight of 912.15 g/mol. Its IUPAC name is 3'-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

Molecular Properties

• Compound Name: 3'-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• PubChem CID: 138729933
• Molecular Formula: C71H45N
• Molecular Weight: 912.15 g/mol
• Exact Mass: 911.36
• IUPAC Name: 3'-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine
• SMILES: c1ccc(-c2ccc(-c3ccc(N(c4ccc5c6ccccc6c6ccccc6c5c4)c4cc5c(cc4-c4cccc6ccccc46)-c4ccccc4C54c5ccccc5-c5ccccc54)cc3)cc2)cc1
• InChI: InChI=1S/C71H45N/c1-2-17-46(18-3-1)47-33-35-48(36-34-47)49-37-39-51(40-38-49)72(52-41-42-59-57-24-7-6-22-55(57)56-23-8-9-25-58(56)63(59)43-52)70-45-69-64(44-65(70)54-29-16-20-50-19-4-5-21-53(50)54)62-28-12-15-32-68(62)71(69)66-30-13-10-26-60(66)61-27-11-14-31-67(61)71/h1-45H
• InChIKey: JJLSCAIJDNJSFI-UHFFFAOYSA-N
• XLogP: 19.11
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.15
LogP ≤ 5	19.11
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'-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The IUPAC name of 3'-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine (CID 138729933) is 3'-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine.

What is the SMILES notation for 3'-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The canonical SMILES for 3'-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc5c6ccccc6c6ccccc6c5c4)c4cc5c(cc4-c4cccc6ccccc46)-c4ccccc4C54c5ccccc5-c5ccccc54)cc3)cc2)cc1.

What is the InChIKey of 3'-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

The InChIKey is JJLSCAIJDNJSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H45N/c1-2-17-46(18-3-1)47-33-35-48(36-34-47)49-37-39-51(40-38-49)72(52-41-42-59-57-24-7-6-22-55(57)56-23-8-9-25-58(56)63(59)43-52)70-45-69-64(44-65(70)54-29-16-20-50-19-4-5-21-53(50)54)62-28-12-15-32-68(62)71(69)66-30-13-10-26-60(66)61-27-11-14-31-67(61)71/h1-45H.

What are the key properties of 3'-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine?

3'-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine has a molecular weight of 912.15 g/mol, XLogP of 19.11, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-naphthalen-1-yl-N-[4-(4-phenylphenyl)phenyl]-N-triphenylen-2-yl-9,9'-spirobi[fluorene]-2'-amine is sourced from PubChem (CID 138729933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).