N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine

C63H51N — CID 170217331

About N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine

N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine (PubChem CID 170217331) has the molecular formula C63H51N and a molecular weight of 822.11 g/mol. Its IUPAC name is N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine.

Molecular Properties

• Compound Name: N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
• PubChem CID: 170217331
• Molecular Formula: C63H51N
• Molecular Weight: 822.11 g/mol
• Exact Mass: 821.40
• IUPAC Name: N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
• SMILES: CC1(C)c2ccccc2-c2cccc(-c3ccccc3N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc4c(c3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)c21
• InChI: InChI=1S/C63H51N/c1-62(2)57-23-10-7-19-51(57)54-21-13-22-55(61(54)62)53-20-9-12-25-60(53)64(45-28-26-41(27-29-45)56-37-42-14-3-4-15-47(42)48-16-5-6-17-49(48)56)46-30-31-52-50-18-8-11-24-58(50)63(59(52)38-46)43-33-39-32-40(35-43)36-44(63)34-39/h3-31,37-40,43-44H,32-36H2,1-2H3
• InChIKey: VZALHBBKZNXZQF-UHFFFAOYSA-N
• XLogP: 16.83
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.11
LogP ≤ 5	16.83
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-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine?

The IUPAC name of N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine (CID 170217331) is N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine.

What is the SMILES notation for N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine?

The canonical SMILES for N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine is CC1(C)c2ccccc2-c2cccc(-c3ccccc3N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccc4c(c3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)c21.

What is the InChIKey of N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine?

The InChIKey is VZALHBBKZNXZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H51N/c1-62(2)57-23-10-7-19-51(57)54-21-13-22-55(61(54)62)53-20-9-12-25-60(53)64(45-28-26-41(27-29-45)56-37-42-14-3-4-15-47(42)48-16-5-6-17-49(48)56)46-30-31-52-50-18-8-11-24-58(50)63(59(52)38-46)43-33-39-32-40(35-43)36-44(63)34-39/h3-31,37-40,43-44H,32-36H2,1-2H3.

What are the key properties of N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine?

N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine has a molecular weight of 822.11 g/mol, XLogP of 16.83, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine is sourced from PubChem (CID 170217331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).