[4-(1H-inden-1-yl)phenyl]-diphenylphosphanium;tris(1,1,2,2,2-pentafluoroethyl) phosphate

C33H22F15O4P2+ — CID 157499978

IUPAC[4-(1H-inden-1-yl)phenyl]-diphenylphosphanium;tris(1,1,2,2,2-pentafluoroethyl) phosphate
SMILESC1=CC(c2ccc([PH+](c3ccccc3)c3ccccc3)cc2)c2ccccc21.O=P(OC(F)(F)C(F)(F)F)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C27H21P.C6F15O4P/c1-3-10-23(11-4-1)28(24-12-5-2-6-13-24)25-18-15-22(16-19-25)27-20-17-21-9-7-8-14-26(21)27;7-1(8,9)4(16,17)23-26(22,24-5(18,19)2(10,11)12)25-6(20,21)3(13,14)15/h1-20,27H;/p+1
InChIKeyBYHFJKJQAPBPIA-UHFFFAOYSA-O
MW829.45 g/mol
LogP10.95
Rot. Bonds10

About [4-(1H-inden-1-yl)phenyl]-diphenylphosphanium;tris(1,1,2,2,2-pentafluoroethyl) phosphate

[4-(1H-inden-1-yl)phenyl]-diphenylphosphanium;tris(1,1,2,2,2-pentafluoroethyl) phosphate (PubChem CID 157499978) has the molecular formula C33H22F15O4P2+ and a molecular weight of 829.45 g/mol. Its IUPAC name is [4-(1H-inden-1-yl)phenyl]-diphenylphosphanium;tris(1,1,2,2,2-pentafluoroethyl) phosphate.

Molecular Properties

Compound Name[4-(1H-inden-1-yl)phenyl]-diphenylphosphanium;tris(1,1,2,2,2-pentafluoroethyl) phosphate
PubChem CID157499978
Molecular FormulaC33H22F15O4P2+
Molecular Weight829.45 g/mol
Exact Mass829.07
IUPAC Name[4-(1H-inden-1-yl)phenyl]-diphenylphosphanium;tris(1,1,2,2,2-pentafluoroethyl) phosphate
SMILESC1=CC(c2ccc([PH+](c3ccccc3)c3ccccc3)cc2)c2ccccc21.O=P(OC(F)(F)C(F)(F)F)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C27H21P.C6F15O4P/c1-3-10-23(11-4-1)28(24-12-5-2-6-13-24)25-18-15-22(16-19-25)27-20-17-21-9-7-8-14-26(21)27;7-1(8,9)4(16,17)23-26(22,24-5(18,19)2(10,11)12)25-6(20,21)3(13,14)15/h1-20,27H;/p+1
InChIKeyBYHFJKJQAPBPIA-UHFFFAOYSA-O
XLogP10.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.45
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-phenyl-1H-indene
CID 86309914
diiodotitanium;1-phenyl-1H-indene
CID 174711312
2-hydroxy-1-[4-(1H-inden-1-yl)phenyl]-2-methylpropan-1-one
CID 155761973
1-[3-(1H-inden-1-yl)phenyl]-1H-indene
CID 15872860
1-[2-[2-(1H-inden-1-yl)phenyl]phenyl]-1H-indene
CID 141431215
1-(3,5-ditert-butylphenyl)-1H-indene
CID 22613659
1-(2-methoxyphenyl)-1H-indene
CID 15345370
1-(4-butylphenyl)-1H-indene
CID 159304523
1H-indene-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 158788540
1-(2-fluoropropan-2-yl)-1H-indene
CID 139709792
1-(2,3,4-trifluorophenyl)-1H-indene
CID 21095845
2-[4-(1H-inden-1-yl)pyridin-1-ium-1-yl]-1-phenylethanone
CID 139731526

Frequently Asked Questions

What is the IUPAC name of [4-(1H-inden-1-yl)phenyl]-diphenylphosphanium;tris(1,1,2,2,2-pentafluoroethyl) phosphate?
The IUPAC name of [4-(1H-inden-1-yl)phenyl]-diphenylphosphanium;tris(1,1,2,2,2-pentafluoroethyl) phosphate (CID 157499978) is [4-(1H-inden-1-yl)phenyl]-diphenylphosphanium;tris(1,1,2,2,2-pentafluoroethyl) phosphate.
What is the SMILES notation for [4-(1H-inden-1-yl)phenyl]-diphenylphosphanium;tris(1,1,2,2,2-pentafluoroethyl) phosphate?
The canonical SMILES for [4-(1H-inden-1-yl)phenyl]-diphenylphosphanium;tris(1,1,2,2,2-pentafluoroethyl) phosphate is C1=CC(c2ccc([PH+](c3ccccc3)c3ccccc3)cc2)c2ccccc21.O=P(OC(F)(F)C(F)(F)F)(OC(F)(F)C(F)(F)F)OC(F)(F)C(F)(F)F.
What is the InChIKey of [4-(1H-inden-1-yl)phenyl]-diphenylphosphanium;tris(1,1,2,2,2-pentafluoroethyl) phosphate?
The InChIKey is BYHFJKJQAPBPIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H21P.C6F15O4P/c1-3-10-23(11-4-1)28(24-12-5-2-6-13-24)25-18-15-22(16-19-25)27-20-17-21-9-7-8-14-26(21)27;7-1(8,9)4(16,17)23-26(22,24-5(18,19)2(10,11)12)25-6(20,21)3(13,14)15/h1-20,27H;/p+1.
What are the key properties of [4-(1H-inden-1-yl)phenyl]-diphenylphosphanium;tris(1,1,2,2,2-pentafluoroethyl) phosphate?
[4-(1H-inden-1-yl)phenyl]-diphenylphosphanium;tris(1,1,2,2,2-pentafluoroethyl) phosphate has a molecular weight of 829.45 g/mol, XLogP of 10.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-inden-1-yl)phenyl]-diphenylphosphanium;tris(1,1,2,2,2-pentafluoroethyl) phosphate is sourced from PubChem (CID 157499978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).