2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium tetrafluoroborate

C25H19BF4O — CID 3040956

IUPAC2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(-c2cc(-c3ccccc3)c3c([o+]2)-c2ccccc2CC3)cc1
InChIInChI=1S/C25H19O.BF4/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;2-1(3,4)5/h1-14,17H,15-16H2;/q+1;-1
InChIKeyHMCURVDYNNCAIR-UHFFFAOYSA-N
MW422.23 g/mol
LogP7.96
Rot. Bonds2

About 2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium tetrafluoroborate

2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium tetrafluoroborate (PubChem CID 3040956) has the molecular formula C25H19BF4O and a molecular weight of 422.23 g/mol. Its IUPAC name is 2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium tetrafluoroborate.

Molecular Properties

Compound Name2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium tetrafluoroborate
PubChem CID3040956
Molecular FormulaC25H19BF4O
Molecular Weight422.23 g/mol
Exact Mass422.15
IUPAC Name2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium tetrafluoroborate
SMILESF[B-](F)(F)F.c1ccc(-c2cc(-c3ccccc3)c3c([o+]2)-c2ccccc2CC3)cc1
InChIInChI=1S/C25H19O.BF4/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;2-1(3,4)5/h1-14,17H,15-16H2;/q+1;-1
InChIKeyHMCURVDYNNCAIR-UHFFFAOYSA-N
XLogP7.96
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.23
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium tetrafluoroborate?
The IUPAC name of 2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium tetrafluoroborate (CID 3040956) is 2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium tetrafluoroborate.
What is the SMILES notation for 2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium tetrafluoroborate?
The canonical SMILES for 2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium tetrafluoroborate is F[B-](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 tetrafluoroborate?
The InChIKey is HMCURVDYNNCAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19O.BF4/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;2-1(3,4)5/h1-14,17H,15-16H2;/q+1;-1.
What are the key properties of 2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium tetrafluoroborate?
2,4-diphenyl-5,6-dihydrobenzo[h]chromen-1-ium tetrafluoroborate has a molecular weight of 422.23 g/mol, XLogP of 7.96, 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 tetrafluoroborate is sourced from PubChem (CID 3040956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).