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

C57H47N — CID 170217241

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

N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-phenanthren-2-ylspiro[adamantane-2,9'-fluorene]-2'-amine (PubChem CID 170217241) has the molecular formula C57H47N and a molecular weight of 746.01 g/mol. Its IUPAC name is N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-phenanthren-2-ylspiro[adamantane-2,9'-fluorene]-2'-amine.

Molecular Properties

• Compound Name: N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-phenanthren-2-ylspiro[adamantane-2,9'-fluorene]-2'-amine
• PubChem CID: 170217241
• Molecular Formula: C57H47N
• Molecular Weight: 746.01 g/mol
• Exact Mass: 745.37
• IUPAC Name: N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-phenanthren-2-ylspiro[adamantane-2,9'-fluorene]-2'-amine
• SMILES: CC1(C)c2ccccc2-c2cccc(-c3ccccc3N(c3ccc4c(c3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)c3ccc4c(ccc5ccccc54)c3)c21
• InChI: InChI=1S/C57H47N/c1-56(2)51-19-8-5-15-46(51)49-17-11-18-50(55(49)56)48-16-7-10-21-54(48)58(41-24-26-44-38(33-41)23-22-37-12-3-4-13-43(37)44)42-25-27-47-45-14-6-9-20-52(45)57(53(47)34-42)39-29-35-28-36(31-39)32-40(57)30-35/h3-27,33-36,39-40H,28-32H2,1-2H3
• InChIKey: DJQXRPGIBKUMJC-UHFFFAOYSA-N
• XLogP: 15.16
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.01
LogP ≤ 5	15.16
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-phenanthren-2-ylspiro[adamantane-2,9'-fluorene]-2'-amine?

The IUPAC name of N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-phenanthren-2-ylspiro[adamantane-2,9'-fluorene]-2'-amine (CID 170217241) is N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-phenanthren-2-ylspiro[adamantane-2,9'-fluorene]-2'-amine.

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

The canonical SMILES for N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-phenanthren-2-ylspiro[adamantane-2,9'-fluorene]-2'-amine is CC1(C)c2ccccc2-c2cccc(-c3ccccc3N(c3ccc4c(c3)C3(c5ccccc5-4)C4CC5CC(C4)CC3C5)c3ccc4c(ccc5ccccc54)c3)c21.

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

The InChIKey is DJQXRPGIBKUMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H47N/c1-56(2)51-19-8-5-15-46(51)49-17-11-18-50(55(49)56)48-16-7-10-21-54(48)58(41-24-26-44-38(33-41)23-22-37-12-3-4-13-43(37)44)42-25-27-47-45-14-6-9-20-52(45)57(53(47)34-42)39-29-35-28-36(31-39)32-40(57)30-35/h3-27,33-36,39-40H,28-32H2,1-2H3.

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

N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-phenanthren-2-ylspiro[adamantane-2,9'-fluorene]-2'-amine has a molecular weight of 746.01 g/mol, XLogP of 15.16, 4 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-phenanthren-2-ylspiro[adamantane-2,9'-fluorene]-2'-amine is sourced from PubChem (CID 170217241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).