tert-butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-bis(4-methylphenyl)sulfanium

C45H47BO2S — CID 18982503

IUPACtert-butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-bis(4-methylphenyl)sulfanium
SMILESCC(C)(C)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.COc1ccc(C(=O)C[S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H23O2S.C22H24B/c1-17-4-12-21(13-5-17)26(22-14-6-18(2)7-15-22)16-23(24)19-8-10-20(25-3)11-9-19;1-22(2,3)23(19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-15H,16H2,1-3H3;4-18H,1-3H3/q+1;-1
InChIKeyCYGOXDHXTNQWTF-UHFFFAOYSA-N
MW662.75 g/mol
LogP9.19
Rot. Bonds9

About tert-butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-bis(4-methylphenyl)sulfanium

tert-butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-bis(4-methylphenyl)sulfanium (PubChem CID 18982503) has the molecular formula C45H47BO2S and a molecular weight of 662.75 g/mol. Its IUPAC name is tert-butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-bis(4-methylphenyl)sulfanium.

Molecular Properties

Compound Nametert-butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-bis(4-methylphenyl)sulfanium
PubChem CID18982503
Molecular FormulaC45H47BO2S
Molecular Weight662.75 g/mol
Exact Mass662.34
IUPAC Nametert-butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-bis(4-methylphenyl)sulfanium
SMILESCC(C)(C)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.COc1ccc(C(=O)C[S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H23O2S.C22H24B/c1-17-4-12-21(13-5-17)26(22-14-6-18(2)7-15-22)16-23(24)19-8-10-20(25-3)11-9-19;1-22(2,3)23(19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-15H,16H2,1-3H3;4-18H,1-3H3/q+1;-1
InChIKeyCYGOXDHXTNQWTF-UHFFFAOYSA-N
XLogP9.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.75
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-bis(4-methylphenyl)sulfanium?
The IUPAC name of tert-butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-bis(4-methylphenyl)sulfanium (CID 18982503) is tert-butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-bis(4-methylphenyl)sulfanium.
What is the SMILES notation for tert-butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-bis(4-methylphenyl)sulfanium?
The canonical SMILES for tert-butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-bis(4-methylphenyl)sulfanium is CC(C)(C)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.COc1ccc(C(=O)C[S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of tert-butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-bis(4-methylphenyl)sulfanium?
The InChIKey is CYGOXDHXTNQWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23O2S.C22H24B/c1-17-4-12-21(13-5-17)26(22-14-6-18(2)7-15-22)16-23(24)19-8-10-20(25-3)11-9-19;1-22(2,3)23(19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-15H,16H2,1-3H3;4-18H,1-3H3/q+1;-1.
What are the key properties of tert-butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-bis(4-methylphenyl)sulfanium?
tert-butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-bis(4-methylphenyl)sulfanium has a molecular weight of 662.75 g/mol, XLogP of 9.19, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl(triphenyl)boranuide;[2-(4-methoxyphenyl)-2-oxoethyl]-bis(4-methylphenyl)sulfanium is sourced from PubChem (CID 18982503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).