4-(4-methylphenyl)-2,3,6-triphenylpyrylium

C30H23O+ — CID 3459815

IUPAC4-(4-methylphenyl)-2,3,6-triphenylpyrylium
SMILESCc1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C30H23O/c1-22-17-19-23(20-18-22)27-21-28(24-11-5-2-6-12-24)31-30(26-15-9-4-10-16-26)29(27)25-13-7-3-8-14-25/h2-21H,1H3/q+1
InChIKeyKNUMCDJISXCXHL-UHFFFAOYSA-N
MW399.51 g/mol
LogP8.54
Rot. Bonds4

About 4-(4-methylphenyl)-2,3,6-triphenylpyrylium

4-(4-methylphenyl)-2,3,6-triphenylpyrylium (PubChem CID 3459815) has the molecular formula C30H23O+ and a molecular weight of 399.51 g/mol. Its IUPAC name is 4-(4-methylphenyl)-2,3,6-triphenylpyrylium.

Molecular Properties

Compound Name4-(4-methylphenyl)-2,3,6-triphenylpyrylium
PubChem CID3459815
Molecular FormulaC30H23O+
Molecular Weight399.51 g/mol
Exact Mass399.17
IUPAC Name4-(4-methylphenyl)-2,3,6-triphenylpyrylium
SMILESCc1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C30H23O/c1-22-17-19-23(20-18-22)27-21-28(24-11-5-2-6-12-24)31-30(26-15-9-4-10-16-26)29(27)25-13-7-3-8-14-25/h2-21H,1H3/q+1
InChIKeyKNUMCDJISXCXHL-UHFFFAOYSA-N
XLogP8.54
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.51
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-4-(4-methylphenyl)-2,3-diphenylchromenylium
CID 134911742
2-(4-methylphenyl)-4,6-diphenylpyrylium perchlorate
CID 12627136
6-(4-chlorophenyl)-3-methyl-2,4-diphenylpyrylium perchlorate
CID 12706208
6-methyl-4-(4-methylphenyl)-2,3-diphenylchromenylium perchlorate
CID 134911741
1,4-bis(4-methylphenyl)-2,3-diphenylbenzene
CID 123305097
4,6-diphenyl-2-(4-phenylphenyl)chromenylium
CID 90472342
3-(4-methylphenyl)-1,2-diphenylnaphthalene
CID 178068265
2-methyl-4-(4-methylphenyl)-1-phenylnaphthalene
CID 46919083
9-(4-methylphenyl)-10-(4-phenylnaphthalen-1-yl)anthracene
CID 123303809
3-methyl-2,6-diphenylpyrylium perchlorate
CID 14568808
9-(4-methylphenyl)-10-phenylanthracene
CID 631292
2,4,6-tris(4-methylphenyl)pyrylium
CID 3723959

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-2,3,6-triphenylpyrylium?
The IUPAC name of 4-(4-methylphenyl)-2,3,6-triphenylpyrylium (CID 3459815) is 4-(4-methylphenyl)-2,3,6-triphenylpyrylium.
What is the SMILES notation for 4-(4-methylphenyl)-2,3,6-triphenylpyrylium?
The canonical SMILES for 4-(4-methylphenyl)-2,3,6-triphenylpyrylium is Cc1ccc(-c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-2,3,6-triphenylpyrylium?
The InChIKey is KNUMCDJISXCXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23O/c1-22-17-19-23(20-18-22)27-21-28(24-11-5-2-6-12-24)31-30(26-15-9-4-10-16-26)29(27)25-13-7-3-8-14-25/h2-21H,1H3/q+1.
What are the key properties of 4-(4-methylphenyl)-2,3,6-triphenylpyrylium?
4-(4-methylphenyl)-2,3,6-triphenylpyrylium has a molecular weight of 399.51 g/mol, XLogP of 8.54, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-2,3,6-triphenylpyrylium is sourced from PubChem (CID 3459815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).