4,8-ditert-butyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine

C41H47F3O3P2 — CID 170127074

IUPAC4,8-ditert-butyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine
SMILESCc1cc(C(C)(C)C)c2op(O[C@H](CP3[C@@H](c4ccccc4)CC[C@@H]3c3ccccc3)C(F)(F)F)oc3c(C(C)(C)C)cc(C)cc3c2c1
InChIInChI=1S/C41H47F3O3P2/c1-26-21-30-31-22-27(2)24-33(40(6,7)8)38(31)47-49(46-37(30)32(23-26)39(3,4)5)45-36(41(42,43)44)25-48-34(28-15-11-9-12-16-28)19-20-35(48)29-17-13-10-14-18-29/h9-18,21-24,34-36H,19-20,25H2,1-8H3/t34-,35-,36-/m1/s1
InChIKeyOKEVYZVTLHCGGC-KUFDTJSHSA-N
MW706.77 g/mol
LogP13.62
Rot. Bonds6

About 4,8-ditert-butyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine

4,8-ditert-butyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine (PubChem CID 170127074) has the molecular formula C41H47F3O3P2 and a molecular weight of 706.77 g/mol. Its IUPAC name is 4,8-ditert-butyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine.

Molecular Properties

Compound Name4,8-ditert-butyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine
PubChem CID170127074
Molecular FormulaC41H47F3O3P2
Molecular Weight706.77 g/mol
Exact Mass706.30
IUPAC Name4,8-ditert-butyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine
SMILESCc1cc(C(C)(C)C)c2op(O[C@H](CP3[C@@H](c4ccccc4)CC[C@@H]3c3ccccc3)C(F)(F)F)oc3c(C(C)(C)C)cc(C)cc3c2c1
InChIInChI=1S/C41H47F3O3P2/c1-26-21-30-31-22-27(2)24-33(40(6,7)8)38(31)47-49(46-37(30)32(23-26)39(3,4)5)45-36(41(42,43)44)25-48-34(28-15-11-9-12-16-28)19-20-35(48)29-17-13-10-14-18-29/h9-18,21-24,34-36H,19-20,25H2,1-8H3/t34-,35-,36-/m1/s1
InChIKeyOKEVYZVTLHCGGC-KUFDTJSHSA-N
XLogP13.62
TPSA35.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.77
LogP ≤ 513.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,8-ditert-butyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,8-ditert-butyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine?
The IUPAC name of 4,8-ditert-butyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine (CID 170127074) is 4,8-ditert-butyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine.
What is the SMILES notation for 4,8-ditert-butyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine?
The canonical SMILES for 4,8-ditert-butyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine is Cc1cc(C(C)(C)C)c2op(O[C@H](CP3[C@@H](c4ccccc4)CC[C@@H]3c3ccccc3)C(F)(F)F)oc3c(C(C)(C)C)cc(C)cc3c2c1.
What is the InChIKey of 4,8-ditert-butyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine?
The InChIKey is OKEVYZVTLHCGGC-KUFDTJSHSA-N. The full InChI is InChI=1S/C41H47F3O3P2/c1-26-21-30-31-22-27(2)24-33(40(6,7)8)38(31)47-49(46-37(30)32(23-26)39(3,4)5)45-36(41(42,43)44)25-48-34(28-15-11-9-12-16-28)19-20-35(48)29-17-13-10-14-18-29/h9-18,21-24,34-36H,19-20,25H2,1-8H3/t34-,35-,36-/m1/s1.
What are the key properties of 4,8-ditert-butyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine?
4,8-ditert-butyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine has a molecular weight of 706.77 g/mol, XLogP of 13.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-ditert-butyl-6-[(2S)-3-[(2R,5R)-2,5-diphenylphospholan-1-yl]-1,1,1-trifluoropropan-2-yl]oxy-2,10-dimethylbenzo[d][1,3,2]benzodioxaphosphepine is sourced from PubChem (CID 170127074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).