2,4,6-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrylium

C35H41O4+ — CID 139768920

IUPAC2,4,6-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrylium
SMILESCC(C)(C)Oc1ccc(-c2cc(-c3ccc(OC(C)(C)C)cc3)[o+]c(-c3ccc(OC(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C35H41O4/c1-33(2,3)37-28-16-10-24(11-17-28)27-22-31(25-12-18-29(19-13-25)38-34(4,5)6)36-32(23-27)26-14-20-30(21-15-26)39-35(7,8)9/h10-23H,1-9H3/q+1
InChIKeyGLDYGGSLZLXHSS-UHFFFAOYSA-N
MW525.71 g/mol
LogP10.09
Rot. Bonds6

About 2,4,6-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrylium

2,4,6-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrylium (PubChem CID 139768920) has the molecular formula C35H41O4+ and a molecular weight of 525.71 g/mol. Its IUPAC name is 2,4,6-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrylium.

Molecular Properties

Compound Name2,4,6-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrylium
PubChem CID139768920
Molecular FormulaC35H41O4+
Molecular Weight525.71 g/mol
Exact Mass525.30
IUPAC Name2,4,6-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrylium
SMILESCC(C)(C)Oc1ccc(-c2cc(-c3ccc(OC(C)(C)C)cc3)[o+]c(-c3ccc(OC(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C35H41O4/c1-33(2,3)37-28-16-10-24(11-17-28)27-22-31(25-12-18-29(19-13-25)38-34(4,5)6)36-32(23-27)26-14-20-30(21-15-26)39-35(7,8)9/h10-23H,1-9H3/q+1
InChIKeyGLDYGGSLZLXHSS-UHFFFAOYSA-N
XLogP10.09
TPSA38.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.71
LogP ≤ 510.09
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 2,4,6-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrylium?
The IUPAC name of 2,4,6-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrylium (CID 139768920) is 2,4,6-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrylium.
What is the SMILES notation for 2,4,6-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrylium?
The canonical SMILES for 2,4,6-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrylium is CC(C)(C)Oc1ccc(-c2cc(-c3ccc(OC(C)(C)C)cc3)[o+]c(-c3ccc(OC(C)(C)C)cc3)c2)cc1.
What is the InChIKey of 2,4,6-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrylium?
The InChIKey is GLDYGGSLZLXHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41O4/c1-33(2,3)37-28-16-10-24(11-17-28)27-22-31(25-12-18-29(19-13-25)38-34(4,5)6)36-32(23-27)26-14-20-30(21-15-26)39-35(7,8)9/h10-23H,1-9H3/q+1.
What are the key properties of 2,4,6-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrylium?
2,4,6-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrylium has a molecular weight of 525.71 g/mol, XLogP of 10.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[4-[(2-methylpropan-2-yl)oxy]phenyl]pyrylium is sourced from PubChem (CID 139768920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).