1-[(E)-1,2-diphenylethenoxy]-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]

C32H19F12O3P — CID 101214525

About 1-[(E)-1,2-diphenylethenoxy]-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]

1-[(E)-1,2-diphenylethenoxy]-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole] (PubChem CID 101214525) has the molecular formula C32H19F12O3P and a molecular weight of 710.45 g/mol. Its IUPAC name is 1-[(E)-1,2-diphenylethenoxy]-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole].

Molecular Properties

• Compound Name: 1-[(E)-1,2-diphenylethenoxy]-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]
• PubChem CID: 101214525
• Molecular Formula: C32H19F12O3P
• Molecular Weight: 710.45 g/mol
• Exact Mass: 710.09
• IUPAC Name: 1-[(E)-1,2-diphenylethenoxy]-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]
• SMILES: FC(F)(F)C1(C(F)(F)F)OP2(O/C(=C/c3ccccc3)c3ccccc3)(OC(C(F)(F)F)(C(F)(F)F)c3ccccc32)c2ccccc21
• InChI: InChI=1S/C32H19F12O3P/c33-29(34,35)27(30(36,37)38)22-15-7-9-17-25(22)48(46-27,45-24(21-13-5-2-6-14-21)19-20-11-3-1-4-12-20)26-18-10-8-16-23(26)28(47-48,31(39,40)41)32(42,43)44/h1-19H/b24-19+
• InChIKey: WDIYJVLYIJOGRL-LYBHJNIJSA-N
• XLogP: 9.85
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.45
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,2-diphenylethenoxy]-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]?

The IUPAC name of 1-[(E)-1,2-diphenylethenoxy]-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole] (CID 101214525) is 1-[(E)-1,2-diphenylethenoxy]-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole].

What is the SMILES notation for 1-[(E)-1,2-diphenylethenoxy]-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]?

The canonical SMILES for 1-[(E)-1,2-diphenylethenoxy]-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole] is FC(F)(F)C1(C(F)(F)F)OP2(O/C(=C/c3ccccc3)c3ccccc3)(OC(C(F)(F)F)(C(F)(F)F)c3ccccc32)c2ccccc21.

What is the InChIKey of 1-[(E)-1,2-diphenylethenoxy]-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]?

The InChIKey is WDIYJVLYIJOGRL-LYBHJNIJSA-N. The full InChI is InChI=1S/C32H19F12O3P/c33-29(34,35)27(30(36,37)38)22-15-7-9-17-25(22)48(46-27,45-24(21-13-5-2-6-14-21)19-20-11-3-1-4-12-20)26-18-10-8-16-23(26)28(47-48,31(39,40)41)32(42,43)44/h1-19H/b24-19+.

What are the key properties of 1-[(E)-1,2-diphenylethenoxy]-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]?

1-[(E)-1,2-diphenylethenoxy]-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole] has a molecular weight of 710.45 g/mol, XLogP of 9.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-1,2-diphenylethenoxy]-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole] is sourced from PubChem (CID 101214525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).