[4-[(2,6-diphenylthiopyran-4-ylidene)methyl]-2,6-diphenylselenopyran-1-yl] perchlorate

C35H25ClO4SSe — CID 134910980

IUPAC[4-[(2,6-diphenylthiopyran-4-ylidene)methyl]-2,6-diphenylselenopyran-1-yl] perchlorate
SMILES[O-][Cl+3]([O-])([O-])O[Se]1=C(c2ccccc2)C=C(C=C2C=C(c3ccccc3)SC(c3ccccc3)=C2)C=C1c1ccccc1
InChIInChI=1S/C35H25ClO4SSe/c37-36(38,39)40-42-34(30-17-9-3-10-18-30)24-27(25-35(42)31-19-11-4-12-20-31)21-26-22-32(28-13-5-1-6-14-28)41-33(23-26)29-15-7-2-8-16-29/h1-25H
InChIKeyNHQPJENQEVGUGD-UHFFFAOYSA-N
MW656.06 g/mol
LogP5.01
Rot. Bonds7

About [4-[(2,6-diphenylthiopyran-4-ylidene)methyl]-2,6-diphenylselenopyran-1-yl] perchlorate

[4-[(2,6-diphenylthiopyran-4-ylidene)methyl]-2,6-diphenylselenopyran-1-yl] perchlorate (PubChem CID 134910980) has the molecular formula C35H25ClO4SSe and a molecular weight of 656.06 g/mol. Its IUPAC name is [4-[(2,6-diphenylthiopyran-4-ylidene)methyl]-2,6-diphenylselenopyran-1-yl] perchlorate.

Molecular Properties

Compound Name[4-[(2,6-diphenylthiopyran-4-ylidene)methyl]-2,6-diphenylselenopyran-1-yl] perchlorate
PubChem CID134910980
Molecular FormulaC35H25ClO4SSe
Molecular Weight656.06 g/mol
Exact Mass656.03
IUPAC Name[4-[(2,6-diphenylthiopyran-4-ylidene)methyl]-2,6-diphenylselenopyran-1-yl] perchlorate
SMILES[O-][Cl+3]([O-])([O-])O[Se]1=C(c2ccccc2)C=C(C=C2C=C(c3ccccc3)SC(c3ccccc3)=C2)C=C1c1ccccc1
InChIInChI=1S/C35H25ClO4SSe/c37-36(38,39)40-42-34(30-17-9-3-10-18-30)24-27(25-35(42)31-19-11-4-12-20-31)21-26-22-32(28-13-5-1-6-14-28)41-33(23-26)29-15-7-2-8-16-29/h1-25H
InChIKeyNHQPJENQEVGUGD-UHFFFAOYSA-N
XLogP5.01
TPSA78.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.06
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2E,4E,6E,8E,10E)-12-(2,6-diphenylthiopyran-4-ylidene)-6,7-dimethoxydodeca-2,4,6,8,10-pentaenylidene]-2,6-diphenylthiopyran
CID 102318746
dimethyl-[4-(2-phenyl-6-pyrimidin-2-ylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium perchlorate
CID 20531380
[2-phenyl-4-[(1E,3E,5E)-5-(2-phenylselenochromen-4-ylidene)penta-1,3-dienyl]selenochromen-1-yl] perchlorate
CID 134911521
4-[(2,6-diphenylpyran-4-ylidene)methyl]-2,6-diphenyl-1-oxonia-2λ4-selenacyclohexa-1,3,5-triene perchlorate
CID 88753999
4-benzhydrylidene-2,6-diphenylthiopyran
CID 13110816
(2,6-diphenyl-4H-thiopyran-4-yl)-trimethylsilane
CID 12887587
[4-[(2,6-diphenylthiopyran-4-ylidene)-phenylmethyl]-2,6-diphenylthiopyran-1-yl] perchlorate
CID 134911046
[5-[(E)-2-(4-methylphenyl)ethenyl]-3-phenyl-1λ4,2-dithiacyclopenta-3,5-dien-1-yl] perchlorate
CID 134908558
dodecakis([4-(2,6-diphenylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dimethylazanium);hexakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 173249558
3-(2,6-diphenylthiopyran-4-ylidene)-5-phenyl-1H-pyrrol-2-one
CID 162715481
2,6-bis[4-(4-phenylphenyl)phenyl]-1,4-dithiine
CID 58816776
2,4-bis[(2,6-diphenylpyran-4-ylidene)methyl]-6-phenylpyrylium perchlorate
CID 137192754

Frequently Asked Questions

What is the IUPAC name of [4-[(2,6-diphenylthiopyran-4-ylidene)methyl]-2,6-diphenylselenopyran-1-yl] perchlorate?
The IUPAC name of [4-[(2,6-diphenylthiopyran-4-ylidene)methyl]-2,6-diphenylselenopyran-1-yl] perchlorate (CID 134910980) is [4-[(2,6-diphenylthiopyran-4-ylidene)methyl]-2,6-diphenylselenopyran-1-yl] perchlorate.
What is the SMILES notation for [4-[(2,6-diphenylthiopyran-4-ylidene)methyl]-2,6-diphenylselenopyran-1-yl] perchlorate?
The canonical SMILES for [4-[(2,6-diphenylthiopyran-4-ylidene)methyl]-2,6-diphenylselenopyran-1-yl] perchlorate is [O-][Cl+3]([O-])([O-])O[Se]1=C(c2ccccc2)C=C(C=C2C=C(c3ccccc3)SC(c3ccccc3)=C2)C=C1c1ccccc1.
What is the InChIKey of [4-[(2,6-diphenylthiopyran-4-ylidene)methyl]-2,6-diphenylselenopyran-1-yl] perchlorate?
The InChIKey is NHQPJENQEVGUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25ClO4SSe/c37-36(38,39)40-42-34(30-17-9-3-10-18-30)24-27(25-35(42)31-19-11-4-12-20-31)21-26-22-32(28-13-5-1-6-14-28)41-33(23-26)29-15-7-2-8-16-29/h1-25H.
What are the key properties of [4-[(2,6-diphenylthiopyran-4-ylidene)methyl]-2,6-diphenylselenopyran-1-yl] perchlorate?
[4-[(2,6-diphenylthiopyran-4-ylidene)methyl]-2,6-diphenylselenopyran-1-yl] perchlorate has a molecular weight of 656.06 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,6-diphenylthiopyran-4-ylidene)methyl]-2,6-diphenylselenopyran-1-yl] perchlorate is sourced from PubChem (CID 134910980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).