6-[4-(1-benzylpyrrol-2-yl)-6-[2,4-bis(2-ethylhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-ethylhexoxy)-2-methylphenol

C52H72N4O4 — CID 135936976

IUPAC6-[4-(1-benzylpyrrol-2-yl)-6-[2,4-bis(2-ethylhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-ethylhexoxy)-2-methylphenol
SMILESCCCCC(CC)COc1ccc(-c2nc(-c3ccc(OCC(CC)CCCC)c(C)c3OCC(CC)CCCC)nc(-c3cccn3Cc3ccccc3)n2)c(O)c1C
InChIInChI=1S/C52H72N4O4/c1-9-15-22-39(12-4)34-58-46-30-28-43(48(57)37(46)7)50-53-51(55-52(54-50)45-27-21-32-56(45)33-42-25-19-18-20-26-42)44-29-31-47(59-35-40(13-5)23-16-10-2)38(8)49(44)60-36-41(14-6)24-17-11-3/h18-21,25-32,39-41,57H,9-17,22-24,33-36H2,1-8H3
InChIKeyJPCFXHVYMPRDFE-UHFFFAOYSA-N
MW817.17 g/mol
LogP13.83
Rot. Bonds26

About 6-[4-(1-benzylpyrrol-2-yl)-6-[2,4-bis(2-ethylhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-ethylhexoxy)-2-methylphenol

6-[4-(1-benzylpyrrol-2-yl)-6-[2,4-bis(2-ethylhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-ethylhexoxy)-2-methylphenol (PubChem CID 135936976) has the molecular formula C52H72N4O4 and a molecular weight of 817.17 g/mol. Its IUPAC name is 6-[4-(1-benzylpyrrol-2-yl)-6-[2,4-bis(2-ethylhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-ethylhexoxy)-2-methylphenol.

Molecular Properties

Compound Name6-[4-(1-benzylpyrrol-2-yl)-6-[2,4-bis(2-ethylhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-ethylhexoxy)-2-methylphenol
PubChem CID135936976
Molecular FormulaC52H72N4O4
Molecular Weight817.17 g/mol
Exact Mass816.56
IUPAC Name6-[4-(1-benzylpyrrol-2-yl)-6-[2,4-bis(2-ethylhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-ethylhexoxy)-2-methylphenol
SMILESCCCCC(CC)COc1ccc(-c2nc(-c3ccc(OCC(CC)CCCC)c(C)c3OCC(CC)CCCC)nc(-c3cccn3Cc3ccccc3)n2)c(O)c1C
InChIInChI=1S/C52H72N4O4/c1-9-15-22-39(12-4)34-58-46-30-28-43(48(57)37(46)7)50-53-51(55-52(54-50)45-27-21-32-56(45)33-42-25-19-18-20-26-42)44-29-31-47(59-35-40(13-5)23-16-10-2)38(8)49(44)60-36-41(14-6)24-17-11-3/h18-21,25-32,39-41,57H,9-17,22-24,33-36H2,1-8H3
InChIKeyJPCFXHVYMPRDFE-UHFFFAOYSA-N
XLogP13.83
TPSA91.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.17
LogP ≤ 513.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-[4-(1-benzylpyrrol-2-yl)-6-[2,4-bis(2-ethylhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-ethylhexoxy)-2-methylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-benzylpyrrol-2-yl)-6-[2,4-bis(2-ethylhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-ethylhexoxy)-2-methylphenol?
The IUPAC name of 6-[4-(1-benzylpyrrol-2-yl)-6-[2,4-bis(2-ethylhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-ethylhexoxy)-2-methylphenol (CID 135936976) is 6-[4-(1-benzylpyrrol-2-yl)-6-[2,4-bis(2-ethylhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-ethylhexoxy)-2-methylphenol.
What is the SMILES notation for 6-[4-(1-benzylpyrrol-2-yl)-6-[2,4-bis(2-ethylhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-ethylhexoxy)-2-methylphenol?
The canonical SMILES for 6-[4-(1-benzylpyrrol-2-yl)-6-[2,4-bis(2-ethylhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-ethylhexoxy)-2-methylphenol is CCCCC(CC)COc1ccc(-c2nc(-c3ccc(OCC(CC)CCCC)c(C)c3OCC(CC)CCCC)nc(-c3cccn3Cc3ccccc3)n2)c(O)c1C.
What is the InChIKey of 6-[4-(1-benzylpyrrol-2-yl)-6-[2,4-bis(2-ethylhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-ethylhexoxy)-2-methylphenol?
The InChIKey is JPCFXHVYMPRDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72N4O4/c1-9-15-22-39(12-4)34-58-46-30-28-43(48(57)37(46)7)50-53-51(55-52(54-50)45-27-21-32-56(45)33-42-25-19-18-20-26-42)44-29-31-47(59-35-40(13-5)23-16-10-2)38(8)49(44)60-36-41(14-6)24-17-11-3/h18-21,25-32,39-41,57H,9-17,22-24,33-36H2,1-8H3.
What are the key properties of 6-[4-(1-benzylpyrrol-2-yl)-6-[2,4-bis(2-ethylhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-ethylhexoxy)-2-methylphenol?
6-[4-(1-benzylpyrrol-2-yl)-6-[2,4-bis(2-ethylhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-ethylhexoxy)-2-methylphenol has a molecular weight of 817.17 g/mol, XLogP of 13.83, 26 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-benzylpyrrol-2-yl)-6-[2,4-bis(2-ethylhexoxy)-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-ethylhexoxy)-2-methylphenol is sourced from PubChem (CID 135936976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).