2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium;fluoride;dihydrofluoride

C25H21F3O — CID 12872716

IUPAC2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium;fluoride;dihydrofluoride
SMILESF.F.[F-].c1ccc(-c2cc(-c3ccccc3)c3c([o+]2)-c2ccccc2CC3)cc1
InChIInChI=1S/C25H19O.3FH/c1-3-9-18(10-4-1)23-17-24(20-12-5-2-6-13-20)26-25-21-14-8-7-11-19(21)15-16-22(23)25;;;/h1-14,17H,15-16H2;3*1H/q+1;;;/p-1
InChIKeyOPLORIIOXHOEAT-UHFFFAOYSA-M
MW394.44 g/mol
LogP3.97
Rot. Bonds2

About 2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium;fluoride;dihydrofluoride

2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium;fluoride;dihydrofluoride (PubChem CID 12872716) has the molecular formula C25H21F3O and a molecular weight of 394.44 g/mol. Its IUPAC name is 2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium;fluoride;dihydrofluoride.

Molecular Properties

Compound Name2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium;fluoride;dihydrofluoride
PubChem CID12872716
Molecular FormulaC25H21F3O
Molecular Weight394.44 g/mol
Exact Mass394.15
IUPAC Name2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium;fluoride;dihydrofluoride
SMILESF.F.[F-].c1ccc(-c2cc(-c3ccccc3)c3c([o+]2)-c2ccccc2CC3)cc1
InChIInChI=1S/C25H19O.3FH/c1-3-9-18(10-4-1)23-17-24(20-12-5-2-6-13-20)26-25-21-14-8-7-11-19(21)15-16-22(23)25;;;/h1-14,17H,15-16H2;3*1H/q+1;;;/p-1
InChIKeyOPLORIIOXHOEAT-UHFFFAOYSA-M
XLogP3.97
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-(2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium-4-yl)benzenesulfonic acid perchlorate
CID 44888175
4-[(4-methoxyphenyl)methyl]-2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium
CID 134911427
octakis(2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium-8-one);tetrakis(fluoro(dioxido)borane)
CID 173134246
2-oxoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene-13-carboxylic acid
CID 4267794
7-phenyl-5,6,8,9,10,11-hexahydrobenzo[c]xanthen-12-ium tetrafluoroborate
CID 44888076
2,4-diphenyl-5,6-dihydrobenzo[h]thiochromen-1-ium perchlorate
CID 3049739
4-(4-methylphenyl)-2,3,6-triphenylpyrylium
CID 3459815
4,6-diphenyl-9-oxa-3-oxoniatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),2(7),3,5,11,13,15,17-octaene
CID 3762975
4-phenyl-1,2-dihydrocyclobuta[a]naphthalene
CID 163649392
4-(4-chlorophenyl)-2-phenyl-5,6-dihydrobenzo[h]quinoline
CID 3736312
2,4-diphenyl-1-pyridin-2-yl-5,6-dihydrobenzo[h]quinolin-1-ium
CID 4267923
8,8-dimethyl-2,4-diphenyl-6,7-dihydro-5H-chromen-1-ium
CID 3796857

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium;fluoride;dihydrofluoride?
The IUPAC name of 2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium;fluoride;dihydrofluoride (CID 12872716) is 2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium;fluoride;dihydrofluoride.
What is the SMILES notation for 2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium;fluoride;dihydrofluoride?
The canonical SMILES for 2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium;fluoride;dihydrofluoride is F.F.[F-].c1ccc(-c2cc(-c3ccccc3)c3c([o+]2)-c2ccccc2CC3)cc1.
What is the InChIKey of 2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium;fluoride;dihydrofluoride?
The InChIKey is OPLORIIOXHOEAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H19O.3FH/c1-3-9-18(10-4-1)23-17-24(20-12-5-2-6-13-20)26-25-21-14-8-7-11-19(21)15-16-22(23)25;;;/h1-14,17H,15-16H2;3*1H/q+1;;;/p-1.
What are the key properties of 2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium;fluoride;dihydrofluoride?
2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium;fluoride;dihydrofluoride has a molecular weight of 394.44 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium;fluoride;dihydrofluoride is sourced from PubChem (CID 12872716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).