2,4-bis(4-decoxyphenyl)-6-methylpyrylium

C38H55O3+ — CID 4582686

IUPAC2,4-bis(4-decoxyphenyl)-6-methylpyrylium
SMILESCCCCCCCCCCOc1ccc(-c2cc(C)[o+]c(-c3ccc(OCCCCCCCCCC)cc3)c2)cc1
InChIInChI=1S/C38H55O3/c1-4-6-8-10-12-14-16-18-28-39-36-24-20-33(21-25-36)35-30-32(3)41-38(31-35)34-22-26-37(27-23-34)40-29-19-17-15-13-11-9-7-5-2/h20-27,30-31H,4-19,28-29H2,1-3H3/q+1
InChIKeyHDNYIDDQTAEWBM-UHFFFAOYSA-N
MW559.86 g/mol
LogP12.24
Rot. Bonds22

About 2,4-bis(4-decoxyphenyl)-6-methylpyrylium

2,4-bis(4-decoxyphenyl)-6-methylpyrylium (PubChem CID 4582686) has the molecular formula C38H55O3+ and a molecular weight of 559.86 g/mol. Its IUPAC name is 2,4-bis(4-decoxyphenyl)-6-methylpyrylium.

Molecular Properties

Compound Name2,4-bis(4-decoxyphenyl)-6-methylpyrylium
PubChem CID4582686
Molecular FormulaC38H55O3+
Molecular Weight559.86 g/mol
Exact Mass559.41
IUPAC Name2,4-bis(4-decoxyphenyl)-6-methylpyrylium
SMILESCCCCCCCCCCOc1ccc(-c2cc(C)[o+]c(-c3ccc(OCCCCCCCCCC)cc3)c2)cc1
InChIInChI=1S/C38H55O3/c1-4-6-8-10-12-14-16-18-28-39-36-24-20-33(21-25-36)35-30-32(3)41-38(31-35)34-22-26-37(27-23-34)40-29-19-17-15-13-11-9-7-5-2/h20-27,30-31H,4-19,28-29H2,1-3H3/q+1
InChIKeyHDNYIDDQTAEWBM-UHFFFAOYSA-N
XLogP12.24
TPSA29.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.86
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4,6-bis(4-propoxyphenyl)pyrylium
CID 3092041
4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium
CID 101029949
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
bis(2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)pyrylium);fluoro(dioxido)borane
CID 88714386
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
2-[4-[4-[3,5-bis[4-[4-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxybutoxy]phenyl]phenyl]phenoxy]butoxy]-3,6,7,10,11-pentahexoxytriphenylene
CID 122385356
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
1,4-dipentoxybenzene
CID 18314717
1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene
CID 59593849

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-decoxyphenyl)-6-methylpyrylium?
The IUPAC name of 2,4-bis(4-decoxyphenyl)-6-methylpyrylium (CID 4582686) is 2,4-bis(4-decoxyphenyl)-6-methylpyrylium.
What is the SMILES notation for 2,4-bis(4-decoxyphenyl)-6-methylpyrylium?
The canonical SMILES for 2,4-bis(4-decoxyphenyl)-6-methylpyrylium is CCCCCCCCCCOc1ccc(-c2cc(C)[o+]c(-c3ccc(OCCCCCCCCCC)cc3)c2)cc1.
What is the InChIKey of 2,4-bis(4-decoxyphenyl)-6-methylpyrylium?
The InChIKey is HDNYIDDQTAEWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H55O3/c1-4-6-8-10-12-14-16-18-28-39-36-24-20-33(21-25-36)35-30-32(3)41-38(31-35)34-22-26-37(27-23-34)40-29-19-17-15-13-11-9-7-5-2/h20-27,30-31H,4-19,28-29H2,1-3H3/q+1.
What are the key properties of 2,4-bis(4-decoxyphenyl)-6-methylpyrylium?
2,4-bis(4-decoxyphenyl)-6-methylpyrylium has a molecular weight of 559.86 g/mol, XLogP of 12.24, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-decoxyphenyl)-6-methylpyrylium is sourced from PubChem (CID 4582686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).