2,6-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrylium;naphthalene-2-sulfonate

C32H38O4S — CID 134911099

IUPAC2,6-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrylium;naphthalene-2-sulfonate
SMILESCc1cc(C)c(-c2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)c(C)c1.O=S(=O)([O-])c1ccc2ccccc2c1
InChIInChI=1S/C22H31O.C10H8O3S/c1-14-10-15(2)20(16(3)11-14)17-12-18(21(4,5)6)23-19(13-17)22(7,8)9;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h10-13H,1-9H3;1-7H,(H,11,12,13)/q+1;/p-1
InChIKeyOFDLCKBSHMNIIW-UHFFFAOYSA-M
MW518.72 g/mol
LogP8.49
Rot. Bonds2

About 2,6-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrylium;naphthalene-2-sulfonate

2,6-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrylium;naphthalene-2-sulfonate (PubChem CID 134911099) has the molecular formula C32H38O4S and a molecular weight of 518.72 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrylium;naphthalene-2-sulfonate.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrylium;naphthalene-2-sulfonate
PubChem CID134911099
Molecular FormulaC32H38O4S
Molecular Weight518.72 g/mol
Exact Mass518.25
IUPAC Name2,6-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrylium;naphthalene-2-sulfonate
SMILESCc1cc(C)c(-c2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)c(C)c1.O=S(=O)([O-])c1ccc2ccccc2c1
InChIInChI=1S/C22H31O.C10H8O3S/c1-14-10-15(2)20(16(3)11-14)17-12-18(21(4,5)6)23-19(13-17)22(7,8)9;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h10-13H,1-9H3;1-7H,(H,11,12,13)/q+1;/p-1
InChIKeyOFDLCKBSHMNIIW-UHFFFAOYSA-M
XLogP8.49
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrylium;naphthalene-2-sulfonate?
The IUPAC name of 2,6-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrylium;naphthalene-2-sulfonate (CID 134911099) is 2,6-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrylium;naphthalene-2-sulfonate.
What is the SMILES notation for 2,6-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrylium;naphthalene-2-sulfonate?
The canonical SMILES for 2,6-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrylium;naphthalene-2-sulfonate is Cc1cc(C)c(-c2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)c(C)c1.O=S(=O)([O-])c1ccc2ccccc2c1.
What is the InChIKey of 2,6-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrylium;naphthalene-2-sulfonate?
The InChIKey is OFDLCKBSHMNIIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H31O.C10H8O3S/c1-14-10-15(2)20(16(3)11-14)17-12-18(21(4,5)6)23-19(13-17)22(7,8)9;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h10-13H,1-9H3;1-7H,(H,11,12,13)/q+1;/p-1.
What are the key properties of 2,6-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrylium;naphthalene-2-sulfonate?
2,6-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrylium;naphthalene-2-sulfonate has a molecular weight of 518.72 g/mol, XLogP of 8.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(2,4,6-trimethylphenyl)pyrylium;naphthalene-2-sulfonate is sourced from PubChem (CID 134911099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).