2-[(E,3E)-3-(4,6-diphenylpyran-2-ylidene)prop-1-enyl]-4,6-diphenylpyrylium tetrafluoroborate

C37H27BF4O2 — CID 15961739

IUPAC2-[(E,3E)-3-(4,6-diphenylpyran-2-ylidene)prop-1-enyl]-4,6-diphenylpyrylium tetrafluoroborate
SMILESC1=C(c2ccccc2)C=C(c2ccccc2)O/C1=C/C=C/c1cc(-c2ccccc2)cc(-c2ccccc2)[o+]1.F[B-](F)(F)F
InChIInChI=1S/C37H27O2.BF4/c1-5-14-28(15-6-1)32-24-34(38-36(26-32)30-18-9-3-10-19-30)22-13-23-35-25-33(29-16-7-2-8-17-29)27-37(39-35)31-20-11-4-12-21-31;2-1(3,4)5/h1-27H;/q+1;-1
InChIKeyONTKELDDWHIYQT-UHFFFAOYSA-N
MW590.43 g/mol
LogP11.25
Rot. Bonds6

About 2-[(E,3E)-3-(4,6-diphenylpyran-2-ylidene)prop-1-enyl]-4,6-diphenylpyrylium tetrafluoroborate

2-[(E,3E)-3-(4,6-diphenylpyran-2-ylidene)prop-1-enyl]-4,6-diphenylpyrylium tetrafluoroborate (PubChem CID 15961739) has the molecular formula C37H27BF4O2 and a molecular weight of 590.43 g/mol. Its IUPAC name is 2-[(E,3E)-3-(4,6-diphenylpyran-2-ylidene)prop-1-enyl]-4,6-diphenylpyrylium tetrafluoroborate.

Molecular Properties

Compound Name2-[(E,3E)-3-(4,6-diphenylpyran-2-ylidene)prop-1-enyl]-4,6-diphenylpyrylium tetrafluoroborate
PubChem CID15961739
Molecular FormulaC37H27BF4O2
Molecular Weight590.43 g/mol
Exact Mass590.20
IUPAC Name2-[(E,3E)-3-(4,6-diphenylpyran-2-ylidene)prop-1-enyl]-4,6-diphenylpyrylium tetrafluoroborate
SMILESC1=C(c2ccccc2)C=C(c2ccccc2)O/C1=C/C=C/c1cc(-c2ccccc2)cc(-c2ccccc2)[o+]1.F[B-](F)(F)F
InChIInChI=1S/C37H27O2.BF4/c1-5-14-28(15-6-1)32-24-34(38-36(26-32)30-18-9-3-10-19-30)22-13-23-35-25-33(29-16-7-2-8-17-29)27-37(39-35)31-20-11-4-12-21-31;2-1(3,4)5/h1-27H;/q+1;-1
InChIKeyONTKELDDWHIYQT-UHFFFAOYSA-N
XLogP11.25
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.43
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[(E,3E)-3-(4,6-diphenylpyran-2-ylidene)prop-1-enyl]-4,6-diphenylpyrylium tetrafluoroborate?
The IUPAC name of 2-[(E,3E)-3-(4,6-diphenylpyran-2-ylidene)prop-1-enyl]-4,6-diphenylpyrylium tetrafluoroborate (CID 15961739) is 2-[(E,3E)-3-(4,6-diphenylpyran-2-ylidene)prop-1-enyl]-4,6-diphenylpyrylium tetrafluoroborate.
What is the SMILES notation for 2-[(E,3E)-3-(4,6-diphenylpyran-2-ylidene)prop-1-enyl]-4,6-diphenylpyrylium tetrafluoroborate?
The canonical SMILES for 2-[(E,3E)-3-(4,6-diphenylpyran-2-ylidene)prop-1-enyl]-4,6-diphenylpyrylium tetrafluoroborate is C1=C(c2ccccc2)C=C(c2ccccc2)O/C1=C/C=C/c1cc(-c2ccccc2)cc(-c2ccccc2)[o+]1.F[B-](F)(F)F.
What is the InChIKey of 2-[(E,3E)-3-(4,6-diphenylpyran-2-ylidene)prop-1-enyl]-4,6-diphenylpyrylium tetrafluoroborate?
The InChIKey is ONTKELDDWHIYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27O2.BF4/c1-5-14-28(15-6-1)32-24-34(38-36(26-32)30-18-9-3-10-19-30)22-13-23-35-25-33(29-16-7-2-8-17-29)27-37(39-35)31-20-11-4-12-21-31;2-1(3,4)5/h1-27H;/q+1;-1.
What are the key properties of 2-[(E,3E)-3-(4,6-diphenylpyran-2-ylidene)prop-1-enyl]-4,6-diphenylpyrylium tetrafluoroborate?
2-[(E,3E)-3-(4,6-diphenylpyran-2-ylidene)prop-1-enyl]-4,6-diphenylpyrylium tetrafluoroborate has a molecular weight of 590.43 g/mol, XLogP of 11.25, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3E)-3-(4,6-diphenylpyran-2-ylidene)prop-1-enyl]-4,6-diphenylpyrylium tetrafluoroborate is sourced from PubChem (CID 15961739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).