3-[[4-[2-[[4-(3-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile

C40H38N12O2 — CID 71459755

IUPAC3-[[4-[2-[[4-(3-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(C)c(Oc2nc(NCCNc3nc(Nc4cccc(C#N)c4)nc(Oc4c(C)cc(C)cc4C)n3)nc(Nc3cccc(C#N)c3)n2)c(C)c1
InChIInChI=1S/C40H38N12O2/c1-23-15-25(3)33(26(4)16-23)53-39-49-35(47-37(51-39)45-31-11-7-9-29(19-31)21-41)43-13-14-44-36-48-38(46-32-12-8-10-30(20-32)22-42)52-40(50-36)54-34-27(5)17-24(2)18-28(34)6/h7-12,15-20H,13-14H2,1-6H3,(H2,43,45,47,49,51)(H2,44,46,48,50,52)
InChIKeyOODXEKLLVOSDCE-UHFFFAOYSA-N
MW718.83 g/mol
LogP8.25
Rot. Bonds13

About 3-[[4-[2-[[4-(3-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile

3-[[4-[2-[[4-(3-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 71459755) has the molecular formula C40H38N12O2 and a molecular weight of 718.83 g/mol. Its IUPAC name is 3-[[4-[2-[[4-(3-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-[2-[[4-(3-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID71459755
Molecular FormulaC40H38N12O2
Molecular Weight718.83 g/mol
Exact Mass718.32
IUPAC Name3-[[4-[2-[[4-(3-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(C)c(Oc2nc(NCCNc3nc(Nc4cccc(C#N)c4)nc(Oc4c(C)cc(C)cc4C)n3)nc(Nc3cccc(C#N)c3)n2)c(C)c1
InChIInChI=1S/C40H38N12O2/c1-23-15-25(3)33(26(4)16-23)53-39-49-35(47-37(51-39)45-31-11-7-9-29(19-31)21-41)43-13-14-44-36-48-38(46-32-12-8-10-30(20-32)22-42)52-40(50-36)54-34-27(5)17-24(2)18-28(34)6/h7-12,15-20H,13-14H2,1-6H3,(H2,43,45,47,49,51)(H2,44,46,48,50,52)
InChIKeyOODXEKLLVOSDCE-UHFFFAOYSA-N
XLogP8.25
TPSA191.50 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.83
LogP ≤ 58.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-[[4-[2-[[4-(3-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[[4-(3-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-[2-[[4-(3-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 71459755) is 3-[[4-[2-[[4-(3-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-[2-[[4-(3-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-[2-[[4-(3-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile is Cc1cc(C)c(Oc2nc(NCCNc3nc(Nc4cccc(C#N)c4)nc(Oc4c(C)cc(C)cc4C)n3)nc(Nc3cccc(C#N)c3)n2)c(C)c1.
What is the InChIKey of 3-[[4-[2-[[4-(3-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is OODXEKLLVOSDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N12O2/c1-23-15-25(3)33(26(4)16-23)53-39-49-35(47-37(51-39)45-31-11-7-9-29(19-31)21-41)43-13-14-44-36-48-38(46-32-12-8-10-30(20-32)22-42)52-40(50-36)54-34-27(5)17-24(2)18-28(34)6/h7-12,15-20H,13-14H2,1-6H3,(H2,43,45,47,49,51)(H2,44,46,48,50,52).
What are the key properties of 3-[[4-[2-[[4-(3-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
3-[[4-[2-[[4-(3-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 718.83 g/mol, XLogP of 8.25, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[[4-(3-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 71459755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).