6-[2-tert-butyl-6-[3-tert-butyl-2-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)methyl]-5-methoxyphenyl]-4-methoxyphenoxy]benzo[c][2,1]benzoxaphosphinine

C49H58O6P2 — CID 165162022

About 6-[2-tert-butyl-6-[3-tert-butyl-2-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)methyl]-5-methoxyphenyl]-4-methoxyphenoxy]benzo[c][2,1]benzoxaphosphinine

6-[2-tert-butyl-6-[3-tert-butyl-2-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)methyl]-5-methoxyphenyl]-4-methoxyphenoxy]benzo[c][2,1]benzoxaphosphinine (PubChem CID 165162022) has the molecular formula C49H58O6P2 and a molecular weight of 804.95 g/mol. Its IUPAC name is 6-[2-tert-butyl-6-[3-tert-butyl-2-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)methyl]-5-methoxyphenyl]-4-methoxyphenoxy]benzo[c][2,1]benzoxaphosphinine.

Molecular Properties

• Compound Name: 6-[2-tert-butyl-6-[3-tert-butyl-2-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)methyl]-5-methoxyphenyl]-4-methoxyphenoxy]benzo[c][2,1]benzoxaphosphinine
• PubChem CID: 165162022
• Molecular Formula: C49H58O6P2
• Molecular Weight: 804.95 g/mol
• Exact Mass: 804.37
• IUPAC Name: 6-[2-tert-butyl-6-[3-tert-butyl-2-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)methyl]-5-methoxyphenyl]-4-methoxyphenoxy]benzo[c][2,1]benzoxaphosphinine
• SMILES: COc1cc(-c2cc(OC)cc(C(C)(C)C)c2OP2Oc3ccccc3-c3ccccc32)c(CP2Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3O2)c(C(C)(C)C)c1
• InChI: InChI=1S/C49H58O6P2/c1-46(2,3)30-23-39(48(7,8)9)45-42(24-30)52-56(54-45)29-37-35(25-31(50-13)27-38(37)47(4,5)6)36-26-32(51-14)28-40(49(10,11)12)44(36)55-57-43-22-18-16-20-34(43)33-19-15-17-21-41(33)53-57/h15-28H,29H2,1-14H3
• InChIKey: STFAJZOAUNXRCN-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.95
LogP ≤ 5	13.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-tert-butyl-6-[3-tert-butyl-2-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)methyl]-5-methoxyphenyl]-4-methoxyphenoxy]benzo[c][2,1]benzoxaphosphinine?

The IUPAC name of 6-[2-tert-butyl-6-[3-tert-butyl-2-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)methyl]-5-methoxyphenyl]-4-methoxyphenoxy]benzo[c][2,1]benzoxaphosphinine (CID 165162022) is 6-[2-tert-butyl-6-[3-tert-butyl-2-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)methyl]-5-methoxyphenyl]-4-methoxyphenoxy]benzo[c][2,1]benzoxaphosphinine.

What is the SMILES notation for 6-[2-tert-butyl-6-[3-tert-butyl-2-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)methyl]-5-methoxyphenyl]-4-methoxyphenoxy]benzo[c][2,1]benzoxaphosphinine?

The canonical SMILES for 6-[2-tert-butyl-6-[3-tert-butyl-2-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)methyl]-5-methoxyphenyl]-4-methoxyphenoxy]benzo[c][2,1]benzoxaphosphinine is COc1cc(-c2cc(OC)cc(C(C)(C)C)c2OP2Oc3ccccc3-c3ccccc32)c(CP2Oc3cc(C(C)(C)C)cc(C(C)(C)C)c3O2)c(C(C)(C)C)c1.

What is the InChIKey of 6-[2-tert-butyl-6-[3-tert-butyl-2-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)methyl]-5-methoxyphenyl]-4-methoxyphenoxy]benzo[c][2,1]benzoxaphosphinine?

The InChIKey is STFAJZOAUNXRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58O6P2/c1-46(2,3)30-23-39(48(7,8)9)45-42(24-30)52-56(54-45)29-37-35(25-31(50-13)27-38(37)47(4,5)6)36-26-32(51-14)28-40(49(10,11)12)44(36)55-57-43-22-18-16-20-34(43)33-19-15-17-21-41(33)53-57/h15-28H,29H2,1-14H3.

What are the key properties of 6-[2-tert-butyl-6-[3-tert-butyl-2-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)methyl]-5-methoxyphenyl]-4-methoxyphenoxy]benzo[c][2,1]benzoxaphosphinine?

6-[2-tert-butyl-6-[3-tert-butyl-2-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)methyl]-5-methoxyphenyl]-4-methoxyphenoxy]benzo[c][2,1]benzoxaphosphinine has a molecular weight of 804.95 g/mol, XLogP of 13.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-tert-butyl-6-[3-tert-butyl-2-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)methyl]-5-methoxyphenyl]-4-methoxyphenoxy]benzo[c][2,1]benzoxaphosphinine is sourced from PubChem (CID 165162022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).