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

C39H40Br3NO3 — CID 139145052

IUPAC4-methylpyridine;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.Cc1ccncc1
InChIInChI=1S/C33H33Br3O3.C6H7N/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;1-6-2-4-7-5-3-6/h7-18H,4-6,19-21H2,1-3H3;2-5H,1H3
InChIKeyPKEXUALHJABJKZ-UHFFFAOYSA-N
MW810.47 g/mol
LogP11.79
Rot. Bonds12

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

4-methylpyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene (PubChem CID 139145052) has the molecular formula C39H40Br3NO3 and a molecular weight of 810.47 g/mol. Its IUPAC name is 4-methylpyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene.

Molecular Properties

Compound Name4-methylpyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene
PubChem CID139145052
Molecular FormulaC39H40Br3NO3
Molecular Weight810.47 g/mol
Exact Mass807.06
IUPAC Name4-methylpyridine;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.Cc1ccncc1
InChIInChI=1S/C33H33Br3O3.C6H7N/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;1-6-2-4-7-5-3-6/h7-18H,4-6,19-21H2,1-3H3;2-5H,1H3
InChIKeyPKEXUALHJABJKZ-UHFFFAOYSA-N
XLogP11.79
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.47
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylpyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene?
The IUPAC name of 4-methylpyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene (CID 139145052) is 4-methylpyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene.
What is the SMILES notation for 4-methylpyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene?
The canonical SMILES for 4-methylpyridine;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.Cc1ccncc1.
What is the InChIKey of 4-methylpyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene?
The InChIKey is PKEXUALHJABJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Br3O3.C6H7N/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;1-6-2-4-7-5-3-6/h7-18H,4-6,19-21H2,1-3H3;2-5H,1H3.
What are the key properties of 4-methylpyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene?
4-methylpyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene has a molecular weight of 810.47 g/mol, XLogP of 11.79, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpyridine;1,3,5-tris[(4-bromophenoxy)methyl]-2,4,6-triethylbenzene is sourced from PubChem (CID 139145052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).