2-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]phenol

C34H40BrNO2Si — CID 139967661

IUPAC2-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]phenol
SMILESCC(C)(C)[Si](C)(C)OCC(Cc1ccc(O)c(Br)c1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H40BrNO2Si/c1-33(2,3)39(4,5)38-25-30(23-26-21-22-32(37)31(35)24-26)36-34(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-22,24,30,36-37H,23,25H2,1-5H3
InChIKeyYGTQMCOOFMCUMC-UHFFFAOYSA-N
MW602.69 g/mol
LogP8.67
Rot. Bonds10

About 2-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]phenol

2-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]phenol (PubChem CID 139967661) has the molecular formula C34H40BrNO2Si and a molecular weight of 602.69 g/mol. Its IUPAC name is 2-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]phenol
PubChem CID139967661
Molecular FormulaC34H40BrNO2Si
Molecular Weight602.69 g/mol
Exact Mass601.20
IUPAC Name2-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]phenol
SMILESCC(C)(C)[Si](C)(C)OCC(Cc1ccc(O)c(Br)c1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H40BrNO2Si/c1-33(2,3)39(4,5)38-25-30(23-26-21-22-32(37)31(35)24-26)36-34(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-22,24,30,36-37H,23,25H2,1-5H3
InChIKeyYGTQMCOOFMCUMC-UHFFFAOYSA-N
XLogP8.67
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.69
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]phenol?
The IUPAC name of 2-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]phenol (CID 139967661) is 2-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]phenol.
What is the SMILES notation for 2-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]phenol?
The canonical SMILES for 2-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]phenol is CC(C)(C)[Si](C)(C)OCC(Cc1ccc(O)c(Br)c1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]phenol?
The InChIKey is YGTQMCOOFMCUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40BrNO2Si/c1-33(2,3)39(4,5)38-25-30(23-26-21-22-32(37)31(35)24-26)36-34(27-15-9-6-10-16-27,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-22,24,30,36-37H,23,25H2,1-5H3.
What are the key properties of 2-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]phenol?
2-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]phenol has a molecular weight of 602.69 g/mol, XLogP of 8.67, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-(tritylamino)propyl]phenol is sourced from PubChem (CID 139967661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).