N-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine

C52H41N — CID 156567778

About N-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine

N-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine (PubChem CID 156567778) has the molecular formula C52H41N and a molecular weight of 679.91 g/mol. Its IUPAC name is N-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine.

Molecular Properties

• Compound Name: N-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
• PubChem CID: 156567778
• Molecular Formula: C52H41N
• Molecular Weight: 679.91 g/mol
• Exact Mass: 679.32
• IUPAC Name: N-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
• SMILES: c1ccc2c(c1)-c1cc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3ccc4ccccc4c3)ccc1C21C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C52H41N/c1-2-9-38-31-44(21-17-35(38)7-1)53(43-19-15-36(16-20-43)39-18-23-47-40(30-39)14-13-37-8-3-4-10-46(37)47)45-22-24-51-49(32-45)48-11-5-6-12-50(48)52(51)41-26-33-25-34(28-41)29-42(52)27-33/h1-24,30-34,41-42H,25-29H2
• InChIKey: YAHBSOJSRSXWBK-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.91
LogP ≤ 5	14.01
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-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine?

The IUPAC name of N-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine (CID 156567778) is N-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine.

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

The canonical SMILES for N-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine is c1ccc2c(c1)-c1cc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3ccc4ccccc4c3)ccc1C21C2CC3CC(C2)CC1C3.

What is the InChIKey of N-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine?

The InChIKey is YAHBSOJSRSXWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41N/c1-2-9-38-31-44(21-17-35(38)7-1)53(43-19-15-36(16-20-43)39-18-23-47-40(30-39)14-13-37-8-3-4-10-46(37)47)45-22-24-51-49(32-45)48-11-5-6-12-50(48)52(51)41-26-33-25-34(28-41)29-42(52)27-33/h1-24,30-34,41-42H,25-29H2.

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

N-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine has a molecular weight of 679.91 g/mol, XLogP of 14.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine is sourced from PubChem (CID 156567778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).