[3,5-bis(trifluoromethyl)phenyl]-(4-octoxyphenyl)-diphenylphosphanium

C34H34F6OP+ — CID 158233367

IUPAC[3,5-bis(trifluoromethyl)phenyl]-(4-octoxyphenyl)-diphenylphosphanium
SMILESCCCCCCCCOc1ccc([P+](c2ccccc2)(c2ccccc2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C34H34F6OP/c1-2-3-4-5-6-13-22-41-28-18-20-31(21-19-28)42(29-14-9-7-10-15-29,30-16-11-8-12-17-30)32-24-26(33(35,36)37)23-27(25-32)34(38,39)40/h7-12,14-21,23-25H,2-6,13,22H2,1H3/q+1
InChIKeySHLXWBQJIGIWHK-UHFFFAOYSA-N
MW603.61 g/mol
LogP9.08
Rot. Bonds12

About [3,5-bis(trifluoromethyl)phenyl]-(4-octoxyphenyl)-diphenylphosphanium

[3,5-bis(trifluoromethyl)phenyl]-(4-octoxyphenyl)-diphenylphosphanium (PubChem CID 158233367) has the molecular formula C34H34F6OP+ and a molecular weight of 603.61 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-(4-octoxyphenyl)-diphenylphosphanium.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-(4-octoxyphenyl)-diphenylphosphanium
PubChem CID158233367
Molecular FormulaC34H34F6OP+
Molecular Weight603.61 g/mol
Exact Mass603.22
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-(4-octoxyphenyl)-diphenylphosphanium
SMILESCCCCCCCCOc1ccc([P+](c2ccccc2)(c2ccccc2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C34H34F6OP/c1-2-3-4-5-6-13-22-41-28-18-20-31(21-19-28)42(29-14-9-7-10-15-29,30-16-11-8-12-17-30)32-24-26(33(35,36)37)23-27(25-32)34(38,39)40/h7-12,14-21,23-25H,2-6,13,22H2,1H3/q+1
InChIKeySHLXWBQJIGIWHK-UHFFFAOYSA-N
XLogP9.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.61
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
pentoxybenzene;undecane
CID 174778179
1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene
CID 118498507
1-butoxy-4-(trifluoromethyl)benzene;ethane
CID 144593328
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
benzhydryl-tris(4-octadecoxyphenyl)phosphanium;hexafluoroantimony(1-)
CID 22342072
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
(4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane
CID 69116517
1,4-dipentoxybenzene
CID 18314717
ethene;nonoxybenzene;sulfane
CID 174919596
dodecoxybenzene;ethene;hydrate
CID 174804981

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(4-octoxyphenyl)-diphenylphosphanium?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-(4-octoxyphenyl)-diphenylphosphanium (CID 158233367) is [3,5-bis(trifluoromethyl)phenyl]-(4-octoxyphenyl)-diphenylphosphanium.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-(4-octoxyphenyl)-diphenylphosphanium?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-(4-octoxyphenyl)-diphenylphosphanium is CCCCCCCCOc1ccc([P+](c2ccccc2)(c2ccccc2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-(4-octoxyphenyl)-diphenylphosphanium?
The InChIKey is SHLXWBQJIGIWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F6OP/c1-2-3-4-5-6-13-22-41-28-18-20-31(21-19-28)42(29-14-9-7-10-15-29,30-16-11-8-12-17-30)32-24-26(33(35,36)37)23-27(25-32)34(38,39)40/h7-12,14-21,23-25H,2-6,13,22H2,1H3/q+1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-(4-octoxyphenyl)-diphenylphosphanium?
[3,5-bis(trifluoromethyl)phenyl]-(4-octoxyphenyl)-diphenylphosphanium has a molecular weight of 603.61 g/mol, XLogP of 9.08, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-(4-octoxyphenyl)-diphenylphosphanium is sourced from PubChem (CID 158233367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).