4-(4'-naphthalen-1-yl-2'-phenylspiro[fluorene-9,9'-indeno[2,1-d]pyrimidine]-2-yl)-N,N-diphenylbenzeneamine oxide

C57H37N3O — CID 129084864

About 4-(4'-naphthalen-1-yl-2'-phenylspiro[fluorene-9,9'-indeno[2,1-d]pyrimidine]-2-yl)-N,N-diphenylbenzeneamine oxide

4-(4'-naphthalen-1-yl-2'-phenylspiro[fluorene-9,9'-indeno[2,1-d]pyrimidine]-2-yl)-N,N-diphenylbenzeneamine oxide (PubChem CID 129084864) has the molecular formula C57H37N3O and a molecular weight of 779.94 g/mol. Its IUPAC name is 4-(4'-naphthalen-1-yl-2'-phenylspiro[fluorene-9,9'-indeno[2,1-d]pyrimidine]-2-yl)-N,N-diphenylbenzeneamine oxide.

Molecular Properties

• Compound Name: 4-(4'-naphthalen-1-yl-2'-phenylspiro[fluorene-9,9'-indeno[2,1-d]pyrimidine]-2-yl)-N,N-diphenylbenzeneamine oxide
• PubChem CID: 129084864
• Molecular Formula: C57H37N3O
• Molecular Weight: 779.94 g/mol
• Exact Mass: 779.29
• IUPAC Name: 4-(4'-naphthalen-1-yl-2'-phenylspiro[fluorene-9,9'-indeno[2,1-d]pyrimidine]-2-yl)-N,N-diphenylbenzeneamine oxide
• SMILES: [O-][N+](c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3c(-c4cccc5ccccc45)nc(-c4ccccc4)nc32)cc1
• InChI: InChI=1S/C57H37N3O/c61-60(42-21-6-2-7-22-42,43-23-8-3-9-24-43)44-34-31-38(32-35-44)41-33-36-47-46-26-12-14-29-50(46)57(52(47)37-41)51-30-15-13-27-49(51)53-54(48-28-16-20-39-17-10-11-25-45(39)48)58-56(59-55(53)57)40-18-4-1-5-19-40/h1-37H
• InChIKey: AYLYVBHKBRXBEK-UHFFFAOYSA-N
• XLogP: 14.44
• TPSA: 48.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.94
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4'-naphthalen-1-yl-2'-phenylspiro[fluorene-9,9'-indeno[2,1-d]pyrimidine]-2-yl)-N,N-diphenylbenzeneamine oxide?

The IUPAC name of 4-(4'-naphthalen-1-yl-2'-phenylspiro[fluorene-9,9'-indeno[2,1-d]pyrimidine]-2-yl)-N,N-diphenylbenzeneamine oxide (CID 129084864) is 4-(4'-naphthalen-1-yl-2'-phenylspiro[fluorene-9,9'-indeno[2,1-d]pyrimidine]-2-yl)-N,N-diphenylbenzeneamine oxide.

What is the SMILES notation for 4-(4'-naphthalen-1-yl-2'-phenylspiro[fluorene-9,9'-indeno[2,1-d]pyrimidine]-2-yl)-N,N-diphenylbenzeneamine oxide?

The canonical SMILES for 4-(4'-naphthalen-1-yl-2'-phenylspiro[fluorene-9,9'-indeno[2,1-d]pyrimidine]-2-yl)-N,N-diphenylbenzeneamine oxide is [O-][N+](c1ccccc1)(c1ccccc1)c1ccc(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3c(-c4cccc5ccccc45)nc(-c4ccccc4)nc32)cc1.

What is the InChIKey of 4-(4'-naphthalen-1-yl-2'-phenylspiro[fluorene-9,9'-indeno[2,1-d]pyrimidine]-2-yl)-N,N-diphenylbenzeneamine oxide?

The InChIKey is AYLYVBHKBRXBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N3O/c61-60(42-21-6-2-7-22-42,43-23-8-3-9-24-43)44-34-31-38(32-35-44)41-33-36-47-46-26-12-14-29-50(46)57(52(47)37-41)51-30-15-13-27-49(51)53-54(48-28-16-20-39-17-10-11-25-45(39)48)58-56(59-55(53)57)40-18-4-1-5-19-40/h1-37H.

What are the key properties of 4-(4'-naphthalen-1-yl-2'-phenylspiro[fluorene-9,9'-indeno[2,1-d]pyrimidine]-2-yl)-N,N-diphenylbenzeneamine oxide?

4-(4'-naphthalen-1-yl-2'-phenylspiro[fluorene-9,9'-indeno[2,1-d]pyrimidine]-2-yl)-N,N-diphenylbenzeneamine oxide has a molecular weight of 779.94 g/mol, XLogP of 14.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4'-naphthalen-1-yl-2'-phenylspiro[fluorene-9,9'-indeno[2,1-d]pyrimidine]-2-yl)-N,N-diphenylbenzeneamine oxide is sourced from PubChem (CID 129084864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).