3,3,3',3'-tetrakis(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]

C27H19F12O2P — CID 101153200

IUPAC3,3,3',3'-tetrakis(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]
SMILESCc1cc(C)c(P23(OC(C(F)(F)F)(C(F)(F)F)c4ccccc42)OC(C(F)(F)F)(C(F)(F)F)c2ccccc23)c(C)c1
InChIInChI=1S/C27H19F12O2P/c1-14-12-15(2)21(16(3)13-14)42(19-10-6-4-8-17(19)22(40-42,24(28,29)30)25(31,32)33)20-11-7-5-9-18(20)23(41-42,26(34,35)36)27(37,38)39/h4-13H,1-3H3
InChIKeyHPSUJIRGGCGFDQ-UHFFFAOYSA-N
MW634.40 g/mol
LogP7.97
Rot. Bonds1

About 3,3,3',3'-tetrakis(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]

3,3,3',3'-tetrakis(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole] (PubChem CID 101153200) has the molecular formula C27H19F12O2P and a molecular weight of 634.40 g/mol. Its IUPAC name is 3,3,3',3'-tetrakis(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole].

Molecular Properties

Compound Name3,3,3',3'-tetrakis(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]
PubChem CID101153200
Molecular FormulaC27H19F12O2P
Molecular Weight634.40 g/mol
Exact Mass634.09
IUPAC Name3,3,3',3'-tetrakis(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]
SMILESCc1cc(C)c(P23(OC(C(F)(F)F)(C(F)(F)F)c4ccccc42)OC(C(F)(F)F)(C(F)(F)F)c2ccccc23)c(C)c1
InChIInChI=1S/C27H19F12O2P/c1-14-12-15(2)21(16(3)13-14)42(19-10-6-4-8-17(19)22(40-42,24(28,29)30)25(31,32)33)20-11-7-5-9-18(20)23(41-42,26(34,35)36)27(37,38)39/h4-13H,1-3H3
InChIKeyHPSUJIRGGCGFDQ-UHFFFAOYSA-N
XLogP7.97
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.40
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 337231
1-Phenyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 337230
3,3,3',3'-Tetrakis(trifluoromethyl)-1,1'-spirobi[2,1-benzoxaphosphol-1-ium]
CID 6330534
1-Hydroxy-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 432687
1-Benzyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 11093258
1-Butyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 11753431
3,3-Dimethyl-2-phenyl-3',3'-bis(trifluoromethyl)spiro[1-selena-2lambda5-phosphacyclopropane-2,1'-2,1lambda5-benzoxaphosphole]
CID 12035132
2-[2-[1,1-Dimethyl-3,3-bis(trifluoromethyl)-2,1lambda5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 12973328
2-[2-[1-Butyl-1-methyl-3,3-bis(trifluoromethyl)-2,1lambda5-benzoxaphosphol-1-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 12973329
1,1,1-Tris(4-methylphenyl)-3,3-bis(trifluoromethyl)-2,1lambda5-benzoxastibole
CID 16703557
1-Tert-butyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 101153199
1-[(E)-1,2-diphenylethenoxy]-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 101214525

Frequently Asked Questions

What is the IUPAC name of 3,3,3',3'-tetrakis(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]?
The IUPAC name of 3,3,3',3'-tetrakis(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole] (CID 101153200) is 3,3,3',3'-tetrakis(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole].
What is the SMILES notation for 3,3,3',3'-tetrakis(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]?
The canonical SMILES for 3,3,3',3'-tetrakis(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole] is Cc1cc(C)c(P23(OC(C(F)(F)F)(C(F)(F)F)c4ccccc42)OC(C(F)(F)F)(C(F)(F)F)c2ccccc23)c(C)c1.
What is the InChIKey of 3,3,3',3'-tetrakis(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]?
The InChIKey is HPSUJIRGGCGFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F12O2P/c1-14-12-15(2)21(16(3)13-14)42(19-10-6-4-8-17(19)22(40-42,24(28,29)30)25(31,32)33)20-11-7-5-9-18(20)23(41-42,26(34,35)36)27(37,38)39/h4-13H,1-3H3.
What are the key properties of 3,3,3',3'-tetrakis(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole]?
3,3,3',3'-tetrakis(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole] has a molecular weight of 634.40 g/mol, XLogP of 7.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3',3'-tetrakis(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,1'-spirobi[2,1λ5-benzoxaphosphole] is sourced from PubChem (CID 101153200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).