bis[4-(2-bromo-4-ethylphenyl)-3-(trifluoromethyl)phenoxy]-oxophosphanium

C30H22Br2F6O3P+ — CID 57294181

IUPACbis[4-(2-bromo-4-ethylphenyl)-3-(trifluoromethyl)phenoxy]-oxophosphanium
SMILESCCc1ccc(-c2ccc(O[P+](=O)Oc3ccc(-c4ccc(CC)cc4Br)c(C(F)(F)F)c3)cc2C(F)(F)F)c(Br)c1
InChIInChI=1S/C30H22Br2F6O3P/c1-3-17-5-9-23(27(31)13-17)21-11-7-19(15-25(21)29(33,34)35)40-42(39)41-20-8-12-22(26(16-20)30(36,37)38)24-10-6-18(4-2)14-28(24)32/h5-16H,3-4H2,1-2H3/q+1
InChIKeyFDPNUEOBYOUGPQ-UHFFFAOYSA-N
MW735.27 g/mol
LogP11.82
Rot. Bonds8

About bis[4-(2-bromo-4-ethylphenyl)-3-(trifluoromethyl)phenoxy]-oxophosphanium

bis[4-(2-bromo-4-ethylphenyl)-3-(trifluoromethyl)phenoxy]-oxophosphanium (PubChem CID 57294181) has the molecular formula C30H22Br2F6O3P+ and a molecular weight of 735.27 g/mol. Its IUPAC name is bis[4-(2-bromo-4-ethylphenyl)-3-(trifluoromethyl)phenoxy]-oxophosphanium.

Molecular Properties

Compound Namebis[4-(2-bromo-4-ethylphenyl)-3-(trifluoromethyl)phenoxy]-oxophosphanium
PubChem CID57294181
Molecular FormulaC30H22Br2F6O3P+
Molecular Weight735.27 g/mol
Exact Mass732.96
IUPAC Namebis[4-(2-bromo-4-ethylphenyl)-3-(trifluoromethyl)phenoxy]-oxophosphanium
SMILESCCc1ccc(-c2ccc(O[P+](=O)Oc3ccc(-c4ccc(CC)cc4Br)c(C(F)(F)F)c3)cc2C(F)(F)F)c(Br)c1
InChIInChI=1S/C30H22Br2F6O3P/c1-3-17-5-9-23(27(31)13-17)21-11-7-19(15-25(21)29(33,34)35)40-42(39)41-20-8-12-22(26(16-20)30(36,37)38)24-10-6-18(4-2)14-28(24)32/h5-16H,3-4H2,1-2H3/q+1
InChIKeyFDPNUEOBYOUGPQ-UHFFFAOYSA-N
XLogP11.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.27
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-(2-bromo-4-ethylphenyl)-3-(trifluoromethyl)phenoxy]-oxophosphanium?
The IUPAC name of bis[4-(2-bromo-4-ethylphenyl)-3-(trifluoromethyl)phenoxy]-oxophosphanium (CID 57294181) is bis[4-(2-bromo-4-ethylphenyl)-3-(trifluoromethyl)phenoxy]-oxophosphanium.
What is the SMILES notation for bis[4-(2-bromo-4-ethylphenyl)-3-(trifluoromethyl)phenoxy]-oxophosphanium?
The canonical SMILES for bis[4-(2-bromo-4-ethylphenyl)-3-(trifluoromethyl)phenoxy]-oxophosphanium is CCc1ccc(-c2ccc(O[P+](=O)Oc3ccc(-c4ccc(CC)cc4Br)c(C(F)(F)F)c3)cc2C(F)(F)F)c(Br)c1.
What is the InChIKey of bis[4-(2-bromo-4-ethylphenyl)-3-(trifluoromethyl)phenoxy]-oxophosphanium?
The InChIKey is FDPNUEOBYOUGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22Br2F6O3P/c1-3-17-5-9-23(27(31)13-17)21-11-7-19(15-25(21)29(33,34)35)40-42(39)41-20-8-12-22(26(16-20)30(36,37)38)24-10-6-18(4-2)14-28(24)32/h5-16H,3-4H2,1-2H3/q+1.
What are the key properties of bis[4-(2-bromo-4-ethylphenyl)-3-(trifluoromethyl)phenoxy]-oxophosphanium?
bis[4-(2-bromo-4-ethylphenyl)-3-(trifluoromethyl)phenoxy]-oxophosphanium has a molecular weight of 735.27 g/mol, XLogP of 11.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-bromo-4-ethylphenyl)-3-(trifluoromethyl)phenoxy]-oxophosphanium is sourced from PubChem (CID 57294181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).