[6-diphenylphosphanyl-5-[2-diphenylphosphanyl-6-[hydroxy(methoxy)phosphoryl]naphthalen-1-yl]naphthalen-2-yl]-methoxyphosphinic acid

C46H38O6P4 — CID 20775207

About [6-diphenylphosphanyl-5-[2-diphenylphosphanyl-6-[hydroxy(methoxy)phosphoryl]naphthalen-1-yl]naphthalen-2-yl]-methoxyphosphinic acid

[6-diphenylphosphanyl-5-[2-diphenylphosphanyl-6-[hydroxy(methoxy)phosphoryl]naphthalen-1-yl]naphthalen-2-yl]-methoxyphosphinic acid (PubChem CID 20775207) has the molecular formula C46H38O6P4 and a molecular weight of 810.70 g/mol. Its IUPAC name is [6-diphenylphosphanyl-5-[2-diphenylphosphanyl-6-[hydroxy(methoxy)phosphoryl]naphthalen-1-yl]naphthalen-2-yl]-methoxyphosphinic acid.

Molecular Properties

• Compound Name: [6-diphenylphosphanyl-5-[2-diphenylphosphanyl-6-[hydroxy(methoxy)phosphoryl]naphthalen-1-yl]naphthalen-2-yl]-methoxyphosphinic acid
• PubChem CID: 20775207
• Molecular Formula: C46H38O6P4
• Molecular Weight: 810.70 g/mol
• Exact Mass: 810.16
• IUPAC Name: [6-diphenylphosphanyl-5-[2-diphenylphosphanyl-6-[hydroxy(methoxy)phosphoryl]naphthalen-1-yl]naphthalen-2-yl]-methoxyphosphinic acid
• SMILES: COP(=O)(O)c1ccc2c(-c3c(P(c4ccccc4)c4ccccc4)ccc4cc(P(=O)(O)OC)ccc34)c(P(c3ccccc3)c3ccccc3)ccc2c1
• InChI: InChI=1S/C46H38O6P4/c1-51-55(47,48)39-25-27-41-33(31-39)23-29-43(53(35-15-7-3-8-16-35)36-17-9-4-10-18-36)45(41)46-42-28-26-40(56(49,50)52-2)32-34(42)24-30-44(46)54(37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-32H,1-2H3,(H,47,48)(H,49,50)
• InChIKey: RTIXWZFQRZOWBP-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.70
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-diphenylphosphanyl-5-[2-diphenylphosphanyl-6-[hydroxy(methoxy)phosphoryl]naphthalen-1-yl]naphthalen-2-yl]-methoxyphosphinic acid?

The IUPAC name of [6-diphenylphosphanyl-5-[2-diphenylphosphanyl-6-[hydroxy(methoxy)phosphoryl]naphthalen-1-yl]naphthalen-2-yl]-methoxyphosphinic acid (CID 20775207) is [6-diphenylphosphanyl-5-[2-diphenylphosphanyl-6-[hydroxy(methoxy)phosphoryl]naphthalen-1-yl]naphthalen-2-yl]-methoxyphosphinic acid.

What is the SMILES notation for [6-diphenylphosphanyl-5-[2-diphenylphosphanyl-6-[hydroxy(methoxy)phosphoryl]naphthalen-1-yl]naphthalen-2-yl]-methoxyphosphinic acid?

The canonical SMILES for [6-diphenylphosphanyl-5-[2-diphenylphosphanyl-6-[hydroxy(methoxy)phosphoryl]naphthalen-1-yl]naphthalen-2-yl]-methoxyphosphinic acid is COP(=O)(O)c1ccc2c(-c3c(P(c4ccccc4)c4ccccc4)ccc4cc(P(=O)(O)OC)ccc34)c(P(c3ccccc3)c3ccccc3)ccc2c1.

What is the InChIKey of [6-diphenylphosphanyl-5-[2-diphenylphosphanyl-6-[hydroxy(methoxy)phosphoryl]naphthalen-1-yl]naphthalen-2-yl]-methoxyphosphinic acid?

The InChIKey is RTIXWZFQRZOWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38O6P4/c1-51-55(47,48)39-25-27-41-33(31-39)23-29-43(53(35-15-7-3-8-16-35)36-17-9-4-10-18-36)45(41)46-42-28-26-40(56(49,50)52-2)32-34(42)24-30-44(46)54(37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-32H,1-2H3,(H,47,48)(H,49,50).

What are the key properties of [6-diphenylphosphanyl-5-[2-diphenylphosphanyl-6-[hydroxy(methoxy)phosphoryl]naphthalen-1-yl]naphthalen-2-yl]-methoxyphosphinic acid?

[6-diphenylphosphanyl-5-[2-diphenylphosphanyl-6-[hydroxy(methoxy)phosphoryl]naphthalen-1-yl]naphthalen-2-yl]-methoxyphosphinic acid has a molecular weight of 810.70 g/mol, XLogP of 8.09, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [6-diphenylphosphanyl-5-[2-diphenylphosphanyl-6-[hydroxy(methoxy)phosphoryl]naphthalen-1-yl]naphthalen-2-yl]-methoxyphosphinic acid is sourced from PubChem (CID 20775207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).