7-[[1-(4-bromophenyl)-1,1-diphenyl-1λ5-phosphinan-3-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine

C32H34BrN2P — CID 162460285

About 7-[[1-(4-bromophenyl)-1,1-diphenyl-1λ5-phosphinan-3-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine

7-[[1-(4-bromophenyl)-1,1-diphenyl-1λ5-phosphinan-3-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine (PubChem CID 162460285) has the molecular formula C32H34BrN2P and a molecular weight of 557.52 g/mol. Its IUPAC name is 7-[[1-(4-bromophenyl)-1,1-diphenyl-1λ5-phosphinan-3-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine.

Molecular Properties

• Compound Name: 7-[[1-(4-bromophenyl)-1,1-diphenyl-1λ5-phosphinan-3-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
• PubChem CID: 162460285
• Molecular Formula: C32H34BrN2P
• Molecular Weight: 557.52 g/mol
• Exact Mass: 556.16
• IUPAC Name: 7-[[1-(4-bromophenyl)-1,1-diphenyl-1λ5-phosphinan-3-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine
• SMILES: Brc1ccc(P2(c3ccccc3)(c3ccccc3)CCCC(Cc3ccc4c(n3)NCCC4)C2)cc1
• InChI: InChI=1S/C32H34BrN2P/c33-27-16-19-31(20-17-27)36(29-11-3-1-4-12-29,30-13-5-2-6-14-30)22-8-9-25(24-36)23-28-18-15-26-10-7-21-34-32(26)35-28/h1-6,11-20,25H,7-10,21-24H2,(H,34,35)
• InChIKey: YAOJPJVCRMHQLC-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 24.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.52
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(4-bromophenyl)-1,1-diphenyl-1λ5-phosphinan-3-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine?

The IUPAC name of 7-[[1-(4-bromophenyl)-1,1-diphenyl-1λ5-phosphinan-3-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine (CID 162460285) is 7-[[1-(4-bromophenyl)-1,1-diphenyl-1λ5-phosphinan-3-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine.

What is the SMILES notation for 7-[[1-(4-bromophenyl)-1,1-diphenyl-1λ5-phosphinan-3-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine?

The canonical SMILES for 7-[[1-(4-bromophenyl)-1,1-diphenyl-1λ5-phosphinan-3-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine is Brc1ccc(P2(c3ccccc3)(c3ccccc3)CCCC(Cc3ccc4c(n3)NCCC4)C2)cc1.

What is the InChIKey of 7-[[1-(4-bromophenyl)-1,1-diphenyl-1λ5-phosphinan-3-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine?

The InChIKey is YAOJPJVCRMHQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BrN2P/c33-27-16-19-31(20-17-27)36(29-11-3-1-4-12-29,30-13-5-2-6-14-30)22-8-9-25(24-36)23-28-18-15-26-10-7-21-34-32(26)35-28/h1-6,11-20,25H,7-10,21-24H2,(H,34,35).

What are the key properties of 7-[[1-(4-bromophenyl)-1,1-diphenyl-1λ5-phosphinan-3-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine?

7-[[1-(4-bromophenyl)-1,1-diphenyl-1λ5-phosphinan-3-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine has a molecular weight of 557.52 g/mol, XLogP of 6.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[1-(4-bromophenyl)-1,1-diphenyl-1λ5-phosphinan-3-yl]methyl]-1,2,3,4-tetrahydro-1,8-naphthyridine is sourced from PubChem (CID 162460285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).