4,8-bis(3,5-diphenylphenyl)-2,10-bis(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]benzo[d][1,3,2]benzodioxaphosphepine

C57H34F9O3P — CID 139247679

About 4,8-bis(3,5-diphenylphenyl)-2,10-bis(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]benzo[d][1,3,2]benzodioxaphosphepine

4,8-bis(3,5-diphenylphenyl)-2,10-bis(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]benzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 139247679) has the molecular formula C57H34F9O3P and a molecular weight of 968.85 g/mol. Its IUPAC name is 4,8-bis(3,5-diphenylphenyl)-2,10-bis(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]benzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

• Compound Name: 4,8-bis(3,5-diphenylphenyl)-2,10-bis(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]benzo[d][1,3,2]benzodioxaphosphepine
• PubChem CID: 139247679
• Molecular Formula: C57H34F9O3P
• Molecular Weight: 968.85 g/mol
• Exact Mass: 968.21
• IUPAC Name: 4,8-bis(3,5-diphenylphenyl)-2,10-bis(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]benzo[d][1,3,2]benzodioxaphosphepine
• SMILES: FC(F)(F)c1ccc(Op2oc3c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc(C(F)(F)F)cc3c3cc(C(F)(F)F)cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3o2)cc1
• InChI: InChI=1S/C57H34F9O3P/c58-55(59,60)45-21-23-48(24-22-45)67-70-68-53-49(43-27-39(35-13-5-1-6-14-35)25-40(28-43)36-15-7-2-8-16-36)31-46(56(61,62)63)33-51(53)52-34-47(57(64,65)66)32-50(54(52)69-70)44-29-41(37-17-9-3-10-18-37)26-42(30-44)38-19-11-4-12-20-38/h1-34H
• InChIKey: OBUUMPAOUOVEQL-UHFFFAOYSA-N
• XLogP: 19.19
• TPSA: 35.51 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.85
LogP ≤ 5	19.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4,8-bis(3,5-diphenylphenyl)-2,10-bis(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]benzo[d][1,3,2]benzodioxaphosphepine?

The IUPAC name of 4,8-bis(3,5-diphenylphenyl)-2,10-bis(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]benzo[d][1,3,2]benzodioxaphosphepine (CID 139247679) is 4,8-bis(3,5-diphenylphenyl)-2,10-bis(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]benzo[d][1,3,2]benzodioxaphosphepine.

What is the SMILES notation for 4,8-bis(3,5-diphenylphenyl)-2,10-bis(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]benzo[d][1,3,2]benzodioxaphosphepine?

The canonical SMILES for 4,8-bis(3,5-diphenylphenyl)-2,10-bis(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]benzo[d][1,3,2]benzodioxaphosphepine is FC(F)(F)c1ccc(Op2oc3c(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc(C(F)(F)F)cc3c3cc(C(F)(F)F)cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c3o2)cc1.

What is the InChIKey of 4,8-bis(3,5-diphenylphenyl)-2,10-bis(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]benzo[d][1,3,2]benzodioxaphosphepine?

The InChIKey is OBUUMPAOUOVEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34F9O3P/c58-55(59,60)45-21-23-48(24-22-45)67-70-68-53-49(43-27-39(35-13-5-1-6-14-35)25-40(28-43)36-15-7-2-8-16-36)31-46(56(61,62)63)33-51(53)52-34-47(57(64,65)66)32-50(54(52)69-70)44-29-41(37-17-9-3-10-18-37)26-42(30-44)38-19-11-4-12-20-38/h1-34H.

What are the key properties of 4,8-bis(3,5-diphenylphenyl)-2,10-bis(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]benzo[d][1,3,2]benzodioxaphosphepine?

4,8-bis(3,5-diphenylphenyl)-2,10-bis(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]benzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 968.85 g/mol, XLogP of 19.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-bis(3,5-diphenylphenyl)-2,10-bis(trifluoromethyl)-6-[4-(trifluoromethyl)phenoxy]benzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 139247679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).