2-[4,6-bis[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazin-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzonitrile

C60H84N4O4 — CID 159436549

IUPAC2-[4,6-bis[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazin-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzonitrile
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(-c2nc(-c3cc(C(C)(C)CC(C)(C)C)ccc3O)nc(-c3cc(C(C)(C)CC(C)(C)C)ccc3O)n2)c1.CC(C)(C)CC(C)(C)c1ccc(O)c(C#N)c1
InChIInChI=1S/C45H63N3O3.C15H21NO/c1-40(2,3)25-43(10,11)28-16-19-34(49)31(22-28)37-46-38(32-23-29(17-20-35(32)50)44(12,13)26-41(4,5)6)48-39(47-37)33-24-30(18-21-36(33)51)45(14,15)27-42(7,8)9;1-14(2,3)10-15(4,5)12-6-7-13(17)11(8-12)9-16/h16-24,49-51H,25-27H2,1-15H3;6-8,17H,10H2,1-5H3
InChIKeyLRQMHXGFPYLDAF-UHFFFAOYSA-N
MW925.36 g/mol
LogP16.11
Rot. Bonds11

About 2-[4,6-bis[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazin-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzonitrile

2-[4,6-bis[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazin-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzonitrile (PubChem CID 159436549) has the molecular formula C60H84N4O4 and a molecular weight of 925.36 g/mol. Its IUPAC name is 2-[4,6-bis[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazin-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-[4,6-bis[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazin-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzonitrile
PubChem CID159436549
Molecular FormulaC60H84N4O4
Molecular Weight925.36 g/mol
Exact Mass924.65
IUPAC Name2-[4,6-bis[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazin-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzonitrile
SMILESCC(C)(C)CC(C)(C)c1ccc(O)c(-c2nc(-c3cc(C(C)(C)CC(C)(C)C)ccc3O)nc(-c3cc(C(C)(C)CC(C)(C)C)ccc3O)n2)c1.CC(C)(C)CC(C)(C)c1ccc(O)c(C#N)c1
InChIInChI=1S/C45H63N3O3.C15H21NO/c1-40(2,3)25-43(10,11)28-16-19-34(49)31(22-28)37-46-38(32-23-29(17-20-35(32)50)44(12,13)26-41(4,5)6)48-39(47-37)33-24-30(18-21-36(33)51)45(14,15)27-42(7,8)9;1-14(2,3)10-15(4,5)12-6-7-13(17)11(8-12)9-16/h16-24,49-51H,25-27H2,1-15H3;6-8,17H,10H2,1-5H3
InChIKeyLRQMHXGFPYLDAF-UHFFFAOYSA-N
XLogP16.11
TPSA143.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.36
LogP ≤ 516.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[4,6-bis[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazin-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,6-bis[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazin-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzonitrile?
The IUPAC name of 2-[4,6-bis[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazin-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzonitrile (CID 159436549) is 2-[4,6-bis[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazin-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzonitrile.
What is the SMILES notation for 2-[4,6-bis[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazin-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzonitrile?
The canonical SMILES for 2-[4,6-bis[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazin-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzonitrile is CC(C)(C)CC(C)(C)c1ccc(O)c(-c2nc(-c3cc(C(C)(C)CC(C)(C)C)ccc3O)nc(-c3cc(C(C)(C)CC(C)(C)C)ccc3O)n2)c1.CC(C)(C)CC(C)(C)c1ccc(O)c(C#N)c1.
What is the InChIKey of 2-[4,6-bis[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazin-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzonitrile?
The InChIKey is LRQMHXGFPYLDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63N3O3.C15H21NO/c1-40(2,3)25-43(10,11)28-16-19-34(49)31(22-28)37-46-38(32-23-29(17-20-35(32)50)44(12,13)26-41(4,5)6)48-39(47-37)33-24-30(18-21-36(33)51)45(14,15)27-42(7,8)9;1-14(2,3)10-15(4,5)12-6-7-13(17)11(8-12)9-16/h16-24,49-51H,25-27H2,1-15H3;6-8,17H,10H2,1-5H3.
What are the key properties of 2-[4,6-bis[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazin-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzonitrile?
2-[4,6-bis[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazin-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzonitrile has a molecular weight of 925.36 g/mol, XLogP of 16.11, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-bis[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3,5-triazin-2-yl]-4-(2,4,4-trimethylpentan-2-yl)phenol;2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzonitrile is sourced from PubChem (CID 159436549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).