4-[(2,6-diphenylpyran-4-ylidene)methyl]-2,6-diphenyl-1-oxonia-2λ4-selenacyclohexa-1,3,5-triene perchlorate

C34H25ClO6Se — CID 88753999

IUPAC4-[(2,6-diphenylpyran-4-ylidene)methyl]-2,6-diphenyl-1-oxonia-2λ4-selenacyclohexa-1,3,5-triene perchlorate
SMILESC(=C1C=C(c2ccccc2)OC(c2ccccc2)=C1)C1=C[Se](c2ccccc2)=[O+]C(c2ccccc2)=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C34H25O2Se.ClHO4/c1-5-13-28(14-6-1)32-22-26(23-33(35-32)29-15-7-2-8-16-29)21-27-24-34(30-17-9-3-10-18-30)36-37(25-27)31-19-11-4-12-20-31;2-1(3,4)5/h1-25H;(H,2,3,4,5)/q+1;/p-1
InChIKeyBKQXYDRCZRVLTL-UHFFFAOYSA-M
MW643.98 g/mol
LogP2.65
Rot. Bonds5

About 4-[(2,6-diphenylpyran-4-ylidene)methyl]-2,6-diphenyl-1-oxonia-2λ4-selenacyclohexa-1,3,5-triene perchlorate

4-[(2,6-diphenylpyran-4-ylidene)methyl]-2,6-diphenyl-1-oxonia-2λ4-selenacyclohexa-1,3,5-triene perchlorate (PubChem CID 88753999) has the molecular formula C34H25ClO6Se and a molecular weight of 643.98 g/mol. Its IUPAC name is 4-[(2,6-diphenylpyran-4-ylidene)methyl]-2,6-diphenyl-1-oxonia-2λ4-selenacyclohexa-1,3,5-triene perchlorate.

Molecular Properties

Compound Name4-[(2,6-diphenylpyran-4-ylidene)methyl]-2,6-diphenyl-1-oxonia-2λ4-selenacyclohexa-1,3,5-triene perchlorate
PubChem CID88753999
Molecular FormulaC34H25ClO6Se
Molecular Weight643.98 g/mol
Exact Mass644.05
IUPAC Name4-[(2,6-diphenylpyran-4-ylidene)methyl]-2,6-diphenyl-1-oxonia-2λ4-selenacyclohexa-1,3,5-triene perchlorate
SMILESC(=C1C=C(c2ccccc2)OC(c2ccccc2)=C1)C1=C[Se](c2ccccc2)=[O+]C(c2ccccc2)=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C34H25O2Se.ClHO4/c1-5-13-28(14-6-1)32-22-26(23-33(35-32)29-15-7-2-8-16-29)21-27-24-34(30-17-9-3-10-18-30)36-37(25-27)31-19-11-4-12-20-31;2-1(3,4)5/h1-25H;(H,2,3,4,5)/q+1;/p-1
InChIKeyBKQXYDRCZRVLTL-UHFFFAOYSA-M
XLogP2.65
TPSA112.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.98
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[(2,6-diphenylpyran-4-ylidene)methyl]-2,6-diphenyl-1-oxonia-2λ4-selenacyclohexa-1,3,5-triene perchlorate?
The IUPAC name of 4-[(2,6-diphenylpyran-4-ylidene)methyl]-2,6-diphenyl-1-oxonia-2λ4-selenacyclohexa-1,3,5-triene perchlorate (CID 88753999) is 4-[(2,6-diphenylpyran-4-ylidene)methyl]-2,6-diphenyl-1-oxonia-2λ4-selenacyclohexa-1,3,5-triene perchlorate.
What is the SMILES notation for 4-[(2,6-diphenylpyran-4-ylidene)methyl]-2,6-diphenyl-1-oxonia-2λ4-selenacyclohexa-1,3,5-triene perchlorate?
The canonical SMILES for 4-[(2,6-diphenylpyran-4-ylidene)methyl]-2,6-diphenyl-1-oxonia-2λ4-selenacyclohexa-1,3,5-triene perchlorate is C(=C1C=C(c2ccccc2)OC(c2ccccc2)=C1)C1=C[Se](c2ccccc2)=[O+]C(c2ccccc2)=C1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[(2,6-diphenylpyran-4-ylidene)methyl]-2,6-diphenyl-1-oxonia-2λ4-selenacyclohexa-1,3,5-triene perchlorate?
The InChIKey is BKQXYDRCZRVLTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H25O2Se.ClHO4/c1-5-13-28(14-6-1)32-22-26(23-33(35-32)29-15-7-2-8-16-29)21-27-24-34(30-17-9-3-10-18-30)36-37(25-27)31-19-11-4-12-20-31;2-1(3,4)5/h1-25H;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[(2,6-diphenylpyran-4-ylidene)methyl]-2,6-diphenyl-1-oxonia-2λ4-selenacyclohexa-1,3,5-triene perchlorate?
4-[(2,6-diphenylpyran-4-ylidene)methyl]-2,6-diphenyl-1-oxonia-2λ4-selenacyclohexa-1,3,5-triene perchlorate has a molecular weight of 643.98 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-diphenylpyran-4-ylidene)methyl]-2,6-diphenyl-1-oxonia-2λ4-selenacyclohexa-1,3,5-triene perchlorate is sourced from PubChem (CID 88753999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).