3,3,3',3'-tetrakis(trifluoromethyl)-1-[2,4,6-tri(propan-2-yl)phenyl]-1,1'-spirobi[2,1λ5-benzoxaphosphole]

C33H31F12O2P — CID 11399883

IUPAC3,3,3',3'-tetrakis(trifluoromethyl)-1-[2,4,6-tri(propan-2-yl)phenyl]-1,1'-spirobi[2,1λ5-benzoxaphosphole]
SMILESCC(C)c1cc(C(C)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(C)C)c1
InChIInChI=1S/C33H31F12O2P/c1-17(2)20-15-21(18(3)4)27(22(16-20)19(5)6)48(25-13-9-7-11-23(25)28(46-48,30(34,35)36)31(37,38)39)26-14-10-8-12-24(26)29(47-48,32(40,41)42)33(43,44)45/h7-19H,1-6H3
InChIKeyPMIKFSFDTWSGFV-UHFFFAOYSA-N
MW718.56 g/mol
LogP10.42
Rot. Bonds4

About 3,3,3',3'-tetrakis(trifluoromethyl)-1-[2,4,6-tri(propan-2-yl)phenyl]-1,1'-spirobi[2,1λ5-benzoxaphosphole]

3,3,3',3'-tetrakis(trifluoromethyl)-1-[2,4,6-tri(propan-2-yl)phenyl]-1,1'-spirobi[2,1λ5-benzoxaphosphole] (PubChem CID 11399883) has the molecular formula C33H31F12O2P and a molecular weight of 718.56 g/mol. Its IUPAC name is 3,3,3',3'-tetrakis(trifluoromethyl)-1-[2,4,6-tri(propan-2-yl)phenyl]-1,1'-spirobi[2,1λ5-benzoxaphosphole].

Molecular Properties

Compound Name3,3,3',3'-tetrakis(trifluoromethyl)-1-[2,4,6-tri(propan-2-yl)phenyl]-1,1'-spirobi[2,1λ5-benzoxaphosphole]
PubChem CID11399883
Molecular FormulaC33H31F12O2P
Molecular Weight718.56 g/mol
Exact Mass718.19
IUPAC Name3,3,3',3'-tetrakis(trifluoromethyl)-1-[2,4,6-tri(propan-2-yl)phenyl]-1,1'-spirobi[2,1λ5-benzoxaphosphole]
SMILESCC(C)c1cc(C(C)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(C)C)c1
InChIInChI=1S/C33H31F12O2P/c1-17(2)20-15-21(18(3)4)27(22(16-20)19(5)6)48(25-13-9-7-11-23(25)28(46-48,30(34,35)36)31(37,38)39)26-14-10-8-12-24(26)29(47-48,32(40,41)42)33(43,44)45/h7-19H,1-6H3
InChIKeyPMIKFSFDTWSGFV-UHFFFAOYSA-N
XLogP10.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.56
LogP ≤ 510.42
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
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-Tert-butyl-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 101153199
3,3,3',3'-Tetrakis(trifluoromethyl)-1-(2,4,6-trimethylphenyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 101153200
1-[(E)-1,2-diphenylethenoxy]-3,3,3',3'-tetrakis(trifluoromethyl)-1,1'-spirobi[2,1lambda5-benzoxaphosphole]
CID 101214525
1,1-Diphenyl-3,3-bis(trifluoromethyl)-2,1-benzoxaphosphol-1-ium
CID 6330533

Frequently Asked Questions

What is the IUPAC name of 3,3,3',3'-tetrakis(trifluoromethyl)-1-[2,4,6-tri(propan-2-yl)phenyl]-1,1'-spirobi[2,1λ5-benzoxaphosphole]?
The IUPAC name of 3,3,3',3'-tetrakis(trifluoromethyl)-1-[2,4,6-tri(propan-2-yl)phenyl]-1,1'-spirobi[2,1λ5-benzoxaphosphole] (CID 11399883) is 3,3,3',3'-tetrakis(trifluoromethyl)-1-[2,4,6-tri(propan-2-yl)phenyl]-1,1'-spirobi[2,1λ5-benzoxaphosphole].
What is the SMILES notation for 3,3,3',3'-tetrakis(trifluoromethyl)-1-[2,4,6-tri(propan-2-yl)phenyl]-1,1'-spirobi[2,1λ5-benzoxaphosphole]?
The canonical SMILES for 3,3,3',3'-tetrakis(trifluoromethyl)-1-[2,4,6-tri(propan-2-yl)phenyl]-1,1'-spirobi[2,1λ5-benzoxaphosphole] is CC(C)c1cc(C(C)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(C)C)c1.
What is the InChIKey of 3,3,3',3'-tetrakis(trifluoromethyl)-1-[2,4,6-tri(propan-2-yl)phenyl]-1,1'-spirobi[2,1λ5-benzoxaphosphole]?
The InChIKey is PMIKFSFDTWSGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F12O2P/c1-17(2)20-15-21(18(3)4)27(22(16-20)19(5)6)48(25-13-9-7-11-23(25)28(46-48,30(34,35)36)31(37,38)39)26-14-10-8-12-24(26)29(47-48,32(40,41)42)33(43,44)45/h7-19H,1-6H3.
What are the key properties of 3,3,3',3'-tetrakis(trifluoromethyl)-1-[2,4,6-tri(propan-2-yl)phenyl]-1,1'-spirobi[2,1λ5-benzoxaphosphole]?
3,3,3',3'-tetrakis(trifluoromethyl)-1-[2,4,6-tri(propan-2-yl)phenyl]-1,1'-spirobi[2,1λ5-benzoxaphosphole] has a molecular weight of 718.56 g/mol, XLogP of 10.42, 4 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-tri(propan-2-yl)phenyl]-1,1'-spirobi[2,1λ5-benzoxaphosphole] is sourced from PubChem (CID 11399883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).