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

C60H88N4O4 — CID 135936915

IUPAC6-[4-(1-benzylpyrrol-2-yl)-6-[4-(2-hexyldecoxy)-2-hydroxy-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-hexyldecoxy)-2-methylphenol
SMILESCCCCCCCCC(CCCCCC)COc1ccc(-c2nc(-c3ccc(OCC(CCCCCC)CCCCCCCC)c(C)c3O)nc(-c3cccn3Cc3ccccc3)n2)c(O)c1C
InChIInChI=1S/C60H88N4O4/c1-7-11-15-19-21-26-35-49(33-24-17-13-9-3)44-67-54-40-38-51(56(65)46(54)5)58-61-59(63-60(62-58)53-37-30-42-64(53)43-48-31-28-23-29-32-48)52-39-41-55(47(6)57(52)66)68-45-50(34-25-18-14-10-4)36-27-22-20-16-12-8-2/h23,28-32,37-42,49-50,65-66H,7-22,24-27,33-36,43-45H2,1-6H3
InChIKeyHEVXWFARGUWFCH-UHFFFAOYSA-N
MW929.39 g/mol
LogP17.18
Rot. Bonds35

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

6-[4-(1-benzylpyrrol-2-yl)-6-[4-(2-hexyldecoxy)-2-hydroxy-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-hexyldecoxy)-2-methylphenol (PubChem CID 135936915) has the molecular formula C60H88N4O4 and a molecular weight of 929.39 g/mol. Its IUPAC name is 6-[4-(1-benzylpyrrol-2-yl)-6-[4-(2-hexyldecoxy)-2-hydroxy-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-hexyldecoxy)-2-methylphenol.

Molecular Properties

Compound Name6-[4-(1-benzylpyrrol-2-yl)-6-[4-(2-hexyldecoxy)-2-hydroxy-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-hexyldecoxy)-2-methylphenol
PubChem CID135936915
Molecular FormulaC60H88N4O4
Molecular Weight929.39 g/mol
Exact Mass928.68
IUPAC Name6-[4-(1-benzylpyrrol-2-yl)-6-[4-(2-hexyldecoxy)-2-hydroxy-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-hexyldecoxy)-2-methylphenol
SMILESCCCCCCCCC(CCCCCC)COc1ccc(-c2nc(-c3ccc(OCC(CCCCCC)CCCCCCCC)c(C)c3O)nc(-c3cccn3Cc3ccccc3)n2)c(O)c1C
InChIInChI=1S/C60H88N4O4/c1-7-11-15-19-21-26-35-49(33-24-17-13-9-3)44-67-54-40-38-51(56(65)46(54)5)58-61-59(63-60(62-58)53-37-30-42-64(53)43-48-31-28-23-29-32-48)52-39-41-55(47(6)57(52)66)68-45-50(34-25-18-14-10-4)36-27-22-20-16-12-8-2/h23,28-32,37-42,49-50,65-66H,7-22,24-27,33-36,43-45H2,1-6H3
InChIKeyHEVXWFARGUWFCH-UHFFFAOYSA-N
XLogP17.18
TPSA102.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.39
LogP ≤ 517.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-benzylpyrrol-2-yl)-6-[4-(2-hexyldecoxy)-2-hydroxy-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-hexyldecoxy)-2-methylphenol?
The IUPAC name of 6-[4-(1-benzylpyrrol-2-yl)-6-[4-(2-hexyldecoxy)-2-hydroxy-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-hexyldecoxy)-2-methylphenol (CID 135936915) is 6-[4-(1-benzylpyrrol-2-yl)-6-[4-(2-hexyldecoxy)-2-hydroxy-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-hexyldecoxy)-2-methylphenol.
What is the SMILES notation for 6-[4-(1-benzylpyrrol-2-yl)-6-[4-(2-hexyldecoxy)-2-hydroxy-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-hexyldecoxy)-2-methylphenol?
The canonical SMILES for 6-[4-(1-benzylpyrrol-2-yl)-6-[4-(2-hexyldecoxy)-2-hydroxy-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-hexyldecoxy)-2-methylphenol is CCCCCCCCC(CCCCCC)COc1ccc(-c2nc(-c3ccc(OCC(CCCCCC)CCCCCCCC)c(C)c3O)nc(-c3cccn3Cc3ccccc3)n2)c(O)c1C.
What is the InChIKey of 6-[4-(1-benzylpyrrol-2-yl)-6-[4-(2-hexyldecoxy)-2-hydroxy-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-hexyldecoxy)-2-methylphenol?
The InChIKey is HEVXWFARGUWFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H88N4O4/c1-7-11-15-19-21-26-35-49(33-24-17-13-9-3)44-67-54-40-38-51(56(65)46(54)5)58-61-59(63-60(62-58)53-37-30-42-64(53)43-48-31-28-23-29-32-48)52-39-41-55(47(6)57(52)66)68-45-50(34-25-18-14-10-4)36-27-22-20-16-12-8-2/h23,28-32,37-42,49-50,65-66H,7-22,24-27,33-36,43-45H2,1-6H3.
What are the key properties of 6-[4-(1-benzylpyrrol-2-yl)-6-[4-(2-hexyldecoxy)-2-hydroxy-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-hexyldecoxy)-2-methylphenol?
6-[4-(1-benzylpyrrol-2-yl)-6-[4-(2-hexyldecoxy)-2-hydroxy-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-hexyldecoxy)-2-methylphenol has a molecular weight of 929.39 g/mol, XLogP of 17.18, 35 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-benzylpyrrol-2-yl)-6-[4-(2-hexyldecoxy)-2-hydroxy-3-methylphenyl]-1,3,5-triazin-2-yl]-3-(2-hexyldecoxy)-2-methylphenol is sourced from PubChem (CID 135936915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).