2,4-bis(3,4-dichlorophenyl)-6-methylpyrylium perchlorate

C18H11Cl5O5 — CID 44887847

IUPAC2,4-bis(3,4-dichlorophenyl)-6-methylpyrylium perchlorate
SMILESCc1cc(-c2ccc(Cl)c(Cl)c2)cc(-c2ccc(Cl)c(Cl)c2)[o+]1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H11Cl4O.ClHO4/c1-10-6-13(11-2-4-14(19)16(21)7-11)9-18(23-10)12-3-5-15(20)17(22)8-12;2-1(3,4)5/h2-9H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyTWTSAMFRKQMSGO-UHFFFAOYSA-M
MW484.55 g/mol
LogP3.06
Rot. Bonds2

About 2,4-bis(3,4-dichlorophenyl)-6-methylpyrylium perchlorate

2,4-bis(3,4-dichlorophenyl)-6-methylpyrylium perchlorate (PubChem CID 44887847) has the molecular formula C18H11Cl5O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 2,4-bis(3,4-dichlorophenyl)-6-methylpyrylium perchlorate.

Molecular Properties

Compound Name2,4-bis(3,4-dichlorophenyl)-6-methylpyrylium perchlorate
PubChem CID44887847
Molecular FormulaC18H11Cl5O5
Molecular Weight484.55 g/mol
Exact Mass481.90
IUPAC Name2,4-bis(3,4-dichlorophenyl)-6-methylpyrylium perchlorate
SMILESCc1cc(-c2ccc(Cl)c(Cl)c2)cc(-c2ccc(Cl)c(Cl)c2)[o+]1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H11Cl4O.ClHO4/c1-10-6-13(11-2-4-14(19)16(21)7-11)9-18(23-10)12-3-5-15(20)17(22)8-12;2-1(3,4)5/h2-9H,1H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyTWTSAMFRKQMSGO-UHFFFAOYSA-M
XLogP3.06
TPSA103.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3,4-dichlorophenyl)-6-methylpyrylium perchlorate?
The IUPAC name of 2,4-bis(3,4-dichlorophenyl)-6-methylpyrylium perchlorate (CID 44887847) is 2,4-bis(3,4-dichlorophenyl)-6-methylpyrylium perchlorate.
What is the SMILES notation for 2,4-bis(3,4-dichlorophenyl)-6-methylpyrylium perchlorate?
The canonical SMILES for 2,4-bis(3,4-dichlorophenyl)-6-methylpyrylium perchlorate is Cc1cc(-c2ccc(Cl)c(Cl)c2)cc(-c2ccc(Cl)c(Cl)c2)[o+]1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2,4-bis(3,4-dichlorophenyl)-6-methylpyrylium perchlorate?
The InChIKey is TWTSAMFRKQMSGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H11Cl4O.ClHO4/c1-10-6-13(11-2-4-14(19)16(21)7-11)9-18(23-10)12-3-5-15(20)17(22)8-12;2-1(3,4)5/h2-9H,1H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2,4-bis(3,4-dichlorophenyl)-6-methylpyrylium perchlorate?
2,4-bis(3,4-dichlorophenyl)-6-methylpyrylium perchlorate has a molecular weight of 484.55 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3,4-dichlorophenyl)-6-methylpyrylium perchlorate is sourced from PubChem (CID 44887847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).