pyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene

C38H38Br3NO3 — CID 139145051

IUPACpyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene
SMILESCCc1c(COc2ccc(Br)cc2)c(CC)c(COc2ccc(Br)cc2)c(CC)c1COc1ccc(Br)cc1.c1ccncc1
InChIInChI=1S/C33H33Br3O3.C5H5N/c1-4-28-31(19-37-25-13-7-22(34)8-14-25)29(5-2)33(21-39-27-17-11-24(36)12-18-27)30(6-3)32(28)20-38-26-15-9-23(35)10-16-26;1-2-4-6-5-3-1/h7-18H,4-6,19-21H2,1-3H3;1-5H
InChIKeyADYWIVUEZCYYOP-UHFFFAOYSA-N
MW796.44 g/mol
LogP11.48
Rot. Bonds12

About pyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene

pyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene (PubChem CID 139145051) has the molecular formula C38H38Br3NO3 and a molecular weight of 796.44 g/mol. Its IUPAC name is pyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene.

Molecular Properties

Compound Namepyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene
PubChem CID139145051
Molecular FormulaC38H38Br3NO3
Molecular Weight796.44 g/mol
Exact Mass793.04
IUPAC Namepyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene
SMILESCCc1c(COc2ccc(Br)cc2)c(CC)c(COc2ccc(Br)cc2)c(CC)c1COc1ccc(Br)cc1.c1ccncc1
InChIInChI=1S/C33H33Br3O3.C5H5N/c1-4-28-31(19-37-25-13-7-22(34)8-14-25)29(5-2)33(21-39-27-17-11-24(36)12-18-27)30(6-3)32(28)20-38-26-15-9-23(35)10-16-26;1-2-4-6-5-3-1/h7-18H,4-6,19-21H2,1-3H3;1-5H
InChIKeyADYWIVUEZCYYOP-UHFFFAOYSA-N
XLogP11.48
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.44
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of pyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene?
The IUPAC name of pyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene (CID 139145051) is pyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene.
What is the SMILES notation for pyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene?
The canonical SMILES for pyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene is CCc1c(COc2ccc(Br)cc2)c(CC)c(COc2ccc(Br)cc2)c(CC)c1COc1ccc(Br)cc1.c1ccncc1.
What is the InChIKey of pyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene?
The InChIKey is ADYWIVUEZCYYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Br3O3.C5H5N/c1-4-28-31(19-37-25-13-7-22(34)8-14-25)29(5-2)33(21-39-27-17-11-24(36)12-18-27)30(6-3)32(28)20-38-26-15-9-23(35)10-16-26;1-2-4-6-5-3-1/h7-18H,4-6,19-21H2,1-3H3;1-5H.
What are the key properties of pyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene?
pyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene has a molecular weight of 796.44 g/mol, XLogP of 11.48, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene is sourced from PubChem (CID 139145051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).