6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine;6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine

C98H100O14P4 — CID 158305230

About 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine;6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine

6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine;6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 158305230) has the molecular formula C98H100O14P4 and a molecular weight of 1625.76 g/mol. Its IUPAC name is 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine;6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

• Compound Name: 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine;6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
• PubChem CID: 158305230
• Molecular Formula: C98H100O14P4
• Molecular Weight: 1625.76 g/mol
• Exact Mass: 1624.61
• IUPAC Name: 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine;6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine
• SMILES: CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)c(Op2oc3ccccc3c3ccccc3o2)c(C(C)(C)C)c1.COc1cc(-c2cc(OC)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)c(Op2oc3ccccc3c3ccccc3o2)c(C(C)(C)C)c1
• InChI: InChI=1S/C52H56O6P2.C46H44O8P2/c1-49(2,3)33-29-39(47(41(31-33)51(7,8)9)57-59-53-43-25-17-13-21-35(43)36-22-14-18-26-44(36)54-59)40-30-34(50(4,5)6)32-42(52(10,11)12)48(40)58-60-55-45-27-19-15-23-37(45)38-24-16-20-28-46(38)56-60;1-45(2,3)37-27-29(47-7)25-35(43(37)53-55-49-39-21-13-9-17-31(39)32-18-10-14-22-40(32)50-55)36-26-30(48-8)28-38(46(4,5)6)44(36)54-56-51-41-23-15-11-19-33(41)34-20-12-16-24-42(34)52-56/h13-32H,1-12H3;9-28H,1-8H3
• InChIKey: GMZQBDQEPQECFO-UHFFFAOYSA-N
• XLogP: 32.29
• TPSA: 160.50 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1625.76
LogP ≤ 5	32.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine;6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?

The IUPAC name of 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine;6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine (CID 158305230) is 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine;6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine.

What is the SMILES notation for 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine;6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?

The canonical SMILES for 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine;6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine is CC(C)(C)c1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)c(Op2oc3ccccc3c3ccccc3o2)c(C(C)(C)C)c1.COc1cc(-c2cc(OC)cc(C(C)(C)C)c2Op2oc3ccccc3c3ccccc3o2)c(Op2oc3ccccc3c3ccccc3o2)c(C(C)(C)C)c1.

What is the InChIKey of 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine;6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?

The InChIKey is GMZQBDQEPQECFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56O6P2.C46H44O8P2/c1-49(2,3)33-29-39(47(41(31-33)51(7,8)9)57-59-53-43-25-17-13-21-35(43)36-22-14-18-26-44(36)54-59)40-30-34(50(4,5)6)32-42(52(10,11)12)48(40)58-60-55-45-27-19-15-23-37(45)38-24-16-20-28-46(38)56-60;1-45(2,3)37-27-29(47-7)25-35(43(37)53-55-49-39-21-13-9-17-31(39)32-18-10-14-22-40(32)50-55)36-26-30(48-8)28-38(46(4,5)6)44(36)54-56-51-41-23-15-11-19-33(41)34-20-12-16-24-42(34)52-56/h13-32H,1-12H3;9-28H,1-8H3.

What are the key properties of 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine;6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine?

6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine;6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 1625.76 g/mol, XLogP of 32.29, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3-tert-butyl-5-methoxyphenyl)-6-tert-butyl-4-methoxyphenoxy]benzo[d][1,3,2]benzodioxaphosphepine;6-[2-(2-benzo[d][1,3,2]benzodioxaphosphepin-6-yloxy-3,5-ditert-butylphenyl)-4,6-ditert-butylphenoxy]benzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 158305230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).