6-[2-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine

C46H44O7P2 — CID 22965360

About 6-[2-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine

6-[2-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 22965360) has the molecular formula C46H44O7P2 and a molecular weight of 770.80 g/mol. Its IUPAC name is 6-[2-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

• Compound Name: 6-[2-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
• PubChem CID: 22965360
• Molecular Formula: C46H44O7P2
• Molecular Weight: 770.80 g/mol
• Exact Mass: 770.26
• IUPAC Name: 6-[2-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
• SMILES: COc1cc(-c2cc(OC)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)c(OP2Oc3ccccc3-c3ccccc32)c(C(C)(C)C)c1
• InChI: InChI=1S/C46H44O7P2/c1-45(2,3)37-27-29(47-7)25-35(43(37)52-54-42-24-16-12-20-34(42)33-19-11-13-21-39(33)49-54)36-26-30(48-8)28-38(46(4,5)6)44(36)53-55-50-40-22-14-9-17-31(40)32-18-10-15-23-41(32)51-55/h9-28H,1-8H3
• InChIKey: PEQOTNDKXRRDFM-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 72.43 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.80
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?

The IUPAC name of 6-[2-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine (CID 22965360) is 6-[2-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine.

What is the SMILES notation for 6-[2-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?

The canonical SMILES for 6-[2-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine is COc1cc(-c2cc(OC)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)c(OP2Oc3ccccc3-c3ccccc32)c(C(C)(C)C)c1.

What is the InChIKey of 6-[2-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?

The InChIKey is PEQOTNDKXRRDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44O7P2/c1-45(2,3)37-27-29(47-7)25-35(43(37)52-54-42-24-16-12-20-34(42)33-19-11-13-21-39(33)49-54)36-26-30(48-8)28-38(46(4,5)6)44(36)53-55-50-40-22-14-9-17-31(40)32-18-10-15-23-41(32)51-55/h9-28H,1-8H3.

What are the key properties of 6-[2-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?

6-[2-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 770.80 g/mol, XLogP of 13.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2-benzo[c][2,1]benzoxaphosphinin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 22965360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).