2,6-bis(4-methoxyphenyl)pyrylium-4-carbonitrile

C20H16NO3+ — CID 5114383

IUPAC2,6-bis(4-methoxyphenyl)pyrylium-4-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)cc(-c3ccc(OC)cc3)[o+]2)cc1
InChIInChI=1S/C20H16NO3/c1-22-17-7-3-15(4-8-17)19-11-14(13-21)12-20(24-19)16-5-9-18(23-2)10-6-16/h3-12H,1-2H3/q+1
InChIKeyKKVMZQJMCYEIHW-UHFFFAOYSA-N
MW318.35 g/mol
LogP4.78
Rot. Bonds4

About 2,6-bis(4-methoxyphenyl)pyrylium-4-carbonitrile

2,6-bis(4-methoxyphenyl)pyrylium-4-carbonitrile (PubChem CID 5114383) has the molecular formula C20H16NO3+ and a molecular weight of 318.35 g/mol. Its IUPAC name is 2,6-bis(4-methoxyphenyl)pyrylium-4-carbonitrile.

Molecular Properties

Compound Name2,6-bis(4-methoxyphenyl)pyrylium-4-carbonitrile
PubChem CID5114383
Molecular FormulaC20H16NO3+
Molecular Weight318.35 g/mol
Exact Mass318.11
IUPAC Name2,6-bis(4-methoxyphenyl)pyrylium-4-carbonitrile
SMILESCOc1ccc(-c2cc(C#N)cc(-c3ccc(OC)cc3)[o+]2)cc1
InChIInChI=1S/C20H16NO3/c1-22-17-7-3-15(4-8-17)19-11-14(13-21)12-20(24-19)16-5-9-18(23-2)10-6-16/h3-12H,1-2H3/q+1
InChIKeyKKVMZQJMCYEIHW-UHFFFAOYSA-N
XLogP4.78
TPSA53.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,6-bis(4-methoxyphenyl)pyrylium-4-carbonitrile?
The IUPAC name of 2,6-bis(4-methoxyphenyl)pyrylium-4-carbonitrile (CID 5114383) is 2,6-bis(4-methoxyphenyl)pyrylium-4-carbonitrile.
What is the SMILES notation for 2,6-bis(4-methoxyphenyl)pyrylium-4-carbonitrile?
The canonical SMILES for 2,6-bis(4-methoxyphenyl)pyrylium-4-carbonitrile is COc1ccc(-c2cc(C#N)cc(-c3ccc(OC)cc3)[o+]2)cc1.
What is the InChIKey of 2,6-bis(4-methoxyphenyl)pyrylium-4-carbonitrile?
The InChIKey is KKVMZQJMCYEIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO3/c1-22-17-7-3-15(4-8-17)19-11-14(13-21)12-20(24-19)16-5-9-18(23-2)10-6-16/h3-12H,1-2H3/q+1.
What are the key properties of 2,6-bis(4-methoxyphenyl)pyrylium-4-carbonitrile?
2,6-bis(4-methoxyphenyl)pyrylium-4-carbonitrile has a molecular weight of 318.35 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-methoxyphenyl)pyrylium-4-carbonitrile is sourced from PubChem (CID 5114383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).