3,3-dimethoxy-3,5-diphenyl-2,2-bis(trifluoromethyl)-4-(2,4,6-trimethylphenyl)-4H-1,3λ5-azaphosphole

C28H28F6NO2P — CID 23417115

IUPAC3,3-dimethoxy-3,5-diphenyl-2,2-bis(trifluoromethyl)-4-(2,4,6-trimethylphenyl)-4H-1,3λ5-azaphosphole
SMILESCOP1(OC)(c2ccccc2)C(c2c(C)cc(C)cc2C)C(c2ccccc2)=NC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H28F6NO2P/c1-18-16-19(2)23(20(3)17-18)25-24(21-12-8-6-9-13-21)35-26(27(29,30)31,28(32,33)34)38(25,36-4,37-5)22-14-10-7-11-15-22/h6-17,25H,1-5H3
InChIKeyFXDBROKYKIMVAD-UHFFFAOYSA-N
MW555.50 g/mol
LogP7.98
Rot. Bonds5

About 3,3-dimethoxy-3,5-diphenyl-2,2-bis(trifluoromethyl)-4-(2,4,6-trimethylphenyl)-4H-1,3λ5-azaphosphole

3,3-dimethoxy-3,5-diphenyl-2,2-bis(trifluoromethyl)-4-(2,4,6-trimethylphenyl)-4H-1,3λ5-azaphosphole (PubChem CID 23417115) has the molecular formula C28H28F6NO2P and a molecular weight of 555.50 g/mol. Its IUPAC name is 3,3-dimethoxy-3,5-diphenyl-2,2-bis(trifluoromethyl)-4-(2,4,6-trimethylphenyl)-4H-1,3λ5-azaphosphole.

Molecular Properties

Compound Name3,3-dimethoxy-3,5-diphenyl-2,2-bis(trifluoromethyl)-4-(2,4,6-trimethylphenyl)-4H-1,3λ5-azaphosphole
PubChem CID23417115
Molecular FormulaC28H28F6NO2P
Molecular Weight555.50 g/mol
Exact Mass555.18
IUPAC Name3,3-dimethoxy-3,5-diphenyl-2,2-bis(trifluoromethyl)-4-(2,4,6-trimethylphenyl)-4H-1,3λ5-azaphosphole
SMILESCOP1(OC)(c2ccccc2)C(c2c(C)cc(C)cc2C)C(c2ccccc2)=NC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H28F6NO2P/c1-18-16-19(2)23(20(3)17-18)25-24(21-12-8-6-9-13-21)35-26(27(29,30)31,28(32,33)34)38(25,36-4,37-5)22-14-10-7-11-15-22/h6-17,25H,1-5H3
InChIKeyFXDBROKYKIMVAD-UHFFFAOYSA-N
XLogP7.98
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.50
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-bis(3,5-dimethylphenyl)phosphoryl-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 11487569
5,5-dimethoxy-2-oxido-3,5-diphenyl-4-(2,4,6-trimethylphenyl)-4H-1,2,5lambda5-oxazaphosphol-2-ium
CID 23417141

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-3,5-diphenyl-2,2-bis(trifluoromethyl)-4-(2,4,6-trimethylphenyl)-4H-1,3λ5-azaphosphole?
The IUPAC name of 3,3-dimethoxy-3,5-diphenyl-2,2-bis(trifluoromethyl)-4-(2,4,6-trimethylphenyl)-4H-1,3λ5-azaphosphole (CID 23417115) is 3,3-dimethoxy-3,5-diphenyl-2,2-bis(trifluoromethyl)-4-(2,4,6-trimethylphenyl)-4H-1,3λ5-azaphosphole.
What is the SMILES notation for 3,3-dimethoxy-3,5-diphenyl-2,2-bis(trifluoromethyl)-4-(2,4,6-trimethylphenyl)-4H-1,3λ5-azaphosphole?
The canonical SMILES for 3,3-dimethoxy-3,5-diphenyl-2,2-bis(trifluoromethyl)-4-(2,4,6-trimethylphenyl)-4H-1,3λ5-azaphosphole is COP1(OC)(c2ccccc2)C(c2c(C)cc(C)cc2C)C(c2ccccc2)=NC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3-dimethoxy-3,5-diphenyl-2,2-bis(trifluoromethyl)-4-(2,4,6-trimethylphenyl)-4H-1,3λ5-azaphosphole?
The InChIKey is FXDBROKYKIMVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F6NO2P/c1-18-16-19(2)23(20(3)17-18)25-24(21-12-8-6-9-13-21)35-26(27(29,30)31,28(32,33)34)38(25,36-4,37-5)22-14-10-7-11-15-22/h6-17,25H,1-5H3.
What are the key properties of 3,3-dimethoxy-3,5-diphenyl-2,2-bis(trifluoromethyl)-4-(2,4,6-trimethylphenyl)-4H-1,3λ5-azaphosphole?
3,3-dimethoxy-3,5-diphenyl-2,2-bis(trifluoromethyl)-4-(2,4,6-trimethylphenyl)-4H-1,3λ5-azaphosphole has a molecular weight of 555.50 g/mol, XLogP of 7.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-3,5-diphenyl-2,2-bis(trifluoromethyl)-4-(2,4,6-trimethylphenyl)-4H-1,3λ5-azaphosphole is sourced from PubChem (CID 23417115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).