2,4-bis[(2,6-diphenylpyran-4-ylidene)methyl]-6-phenylpyrylium perchlorate

C47H33ClO7 — CID 137192754

IUPAC2,4-bis[(2,6-diphenylpyran-4-ylidene)methyl]-6-phenylpyrylium perchlorate
SMILESC(=C1C=C(c2ccccc2)OC(c2ccccc2)=C1)c1cc(C=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)[o+]c(-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C47H33O3.ClHO4/c1-6-16-37(17-7-1)43-29-34(26-35-30-44(38-18-8-2-9-19-38)49-45(31-35)39-20-10-3-11-21-39)27-42(48-43)28-36-32-46(40-22-12-4-13-23-40)50-47(33-36)41-24-14-5-15-25-41;2-1(3,4)5/h1-33H;(H,2,3,4,5)/q+1;/p-1
InChIKeyKBCYZNBYCDFTFK-UHFFFAOYSA-M
MW745.23 g/mol
LogP7.46
Rot. Bonds7

About 2,4-bis[(2,6-diphenylpyran-4-ylidene)methyl]-6-phenylpyrylium perchlorate

2,4-bis[(2,6-diphenylpyran-4-ylidene)methyl]-6-phenylpyrylium perchlorate (PubChem CID 137192754) has the molecular formula C47H33ClO7 and a molecular weight of 745.23 g/mol. Its IUPAC name is 2,4-bis[(2,6-diphenylpyran-4-ylidene)methyl]-6-phenylpyrylium perchlorate.

Molecular Properties

Compound Name2,4-bis[(2,6-diphenylpyran-4-ylidene)methyl]-6-phenylpyrylium perchlorate
PubChem CID137192754
Molecular FormulaC47H33ClO7
Molecular Weight745.23 g/mol
Exact Mass744.19
IUPAC Name2,4-bis[(2,6-diphenylpyran-4-ylidene)methyl]-6-phenylpyrylium perchlorate
SMILESC(=C1C=C(c2ccccc2)OC(c2ccccc2)=C1)c1cc(C=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)[o+]c(-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C47H33O3.ClHO4/c1-6-16-37(17-7-1)43-29-34(26-35-30-44(38-18-8-2-9-19-38)49-45(31-35)39-20-10-3-11-21-39)27-42(48-43)28-36-32-46(40-22-12-4-13-23-40)50-47(33-36)41-24-14-5-15-25-41;2-1(3,4)5/h1-33H;(H,2,3,4,5)/q+1;/p-1
InChIKeyKBCYZNBYCDFTFK-UHFFFAOYSA-M
XLogP7.46
TPSA122.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.23
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium perchlorate
CID 139796304
2,6-bis(4-pentoxyphenyl)-4-[(Z)-[2-(4-pentoxyphenyl)-6-phenylpyran-4-ylidene]methyl]pyrylium
CID 135819073
4-[4-(2,6-diphenylpyran-4-ylidene)but-2-en-2-yl]-2,6-diphenylpyrylium perchlorate
CID 74042276
2-[[2-(3,5-ditert-butyl-4-methoxyphenyl)-6-phenylpyran-4-ylidene]methyl]-4-[[2-(3,5-ditert-butyl-4-methoxyphenyl)-6-phenylpyrylium-4-yl]methylidene]-3-hydroxycyclobut-2-en-1-one
CID 58725832
4-[(2,6-diphenylpyran-4-ylidene)methyl]-2,6-diphenyl-1-oxonia-2λ4-selenacyclohexa-1,3,5-triene perchlorate
CID 88753999
2-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyran-4-ylidene]methyl]-4-[[2-(4-iodophenyl)-6-(2-methylphenyl)pyrylium-4-yl]methylidene]-3-oxocyclobuten-1-olate
CID 58725899
2-(5-chlorofuran-2-yl)-4,6-diphenylpyrylium perchlorate
CID 134909283
2-(4-methylphenyl)-4,6-diphenylpyrylium perchlorate
CID 12627136
(4Z)-4-[(2,6-dimethylpyrylium-4-yl)methylidene]-2-phenylchromene
CID 137292692
2,4,6-triphenylpyrylium-3-carbaldehyde perchlorate
CID 14343704
(3Z)-3-[2-(2,6-diphenylpyran-4-ylidene)-1-phenylethylidene]-1-methylindol-1-ium perchlorate
CID 134911317
(3E)-3-[(3-nitrophenyl)methylidene]-5-phenylfuran-2-one
CID 2253200

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[(2,6-diphenylpyran-4-ylidene)methyl]-6-phenylpyrylium perchlorate?
The IUPAC name of 2,4-bis[(2,6-diphenylpyran-4-ylidene)methyl]-6-phenylpyrylium perchlorate (CID 137192754) is 2,4-bis[(2,6-diphenylpyran-4-ylidene)methyl]-6-phenylpyrylium perchlorate.
What is the SMILES notation for 2,4-bis[(2,6-diphenylpyran-4-ylidene)methyl]-6-phenylpyrylium perchlorate?
The canonical SMILES for 2,4-bis[(2,6-diphenylpyran-4-ylidene)methyl]-6-phenylpyrylium perchlorate is C(=C1C=C(c2ccccc2)OC(c2ccccc2)=C1)c1cc(C=C2C=C(c3ccccc3)OC(c3ccccc3)=C2)[o+]c(-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2,4-bis[(2,6-diphenylpyran-4-ylidene)methyl]-6-phenylpyrylium perchlorate?
The InChIKey is KBCYZNBYCDFTFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H33O3.ClHO4/c1-6-16-37(17-7-1)43-29-34(26-35-30-44(38-18-8-2-9-19-38)49-45(31-35)39-20-10-3-11-21-39)27-42(48-43)28-36-32-46(40-22-12-4-13-23-40)50-47(33-36)41-24-14-5-15-25-41;2-1(3,4)5/h1-33H;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2,4-bis[(2,6-diphenylpyran-4-ylidene)methyl]-6-phenylpyrylium perchlorate?
2,4-bis[(2,6-diphenylpyran-4-ylidene)methyl]-6-phenylpyrylium perchlorate has a molecular weight of 745.23 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[(2,6-diphenylpyran-4-ylidene)methyl]-6-phenylpyrylium perchlorate is sourced from PubChem (CID 137192754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).