4-[[4-[2-[[4-anilino-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

C39H39N11O2 — CID 71459773

IUPAC4-[[4-[2-[[4-anilino-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(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(C)cc4C)n3)nc(Nc3ccccc3)n2)c(C)c1
InChIInChI=1S/C39H39N11O2/c1-23-18-25(3)32(26(4)19-23)51-38-47-34(45-36(49-38)43-30-10-8-7-9-11-30)41-16-17-42-35-46-37(44-31-14-12-29(22-40)13-15-31)50-39(48-35)52-33-27(5)20-24(2)21-28(33)6/h7-15,18-21H,16-17H2,1-6H3,(H2,41,43,45,47,49)(H2,42,44,46,48,50)
InChIKeyPOYNDWHDGWOWNP-UHFFFAOYSA-N
MW693.82 g/mol
LogP8.37
Rot. Bonds13

About 4-[[4-[2-[[4-anilino-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

4-[[4-[2-[[4-anilino-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 71459773) has the molecular formula C39H39N11O2 and a molecular weight of 693.82 g/mol. Its IUPAC name is 4-[[4-[2-[[4-anilino-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 Name4-[[4-[2-[[4-anilino-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 CID71459773
Molecular FormulaC39H39N11O2
Molecular Weight693.82 g/mol
Exact Mass693.33
IUPAC Name4-[[4-[2-[[4-anilino-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(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(C)cc4C)n3)nc(Nc3ccccc3)n2)c(C)c1
InChIInChI=1S/C39H39N11O2/c1-23-18-25(3)32(26(4)19-23)51-38-47-34(45-36(49-38)43-30-10-8-7-9-11-30)41-16-17-42-35-46-37(44-31-14-12-29(22-40)13-15-31)50-39(48-35)52-33-27(5)20-24(2)21-28(33)6/h7-15,18-21H,16-17H2,1-6H3,(H2,41,43,45,47,49)(H2,42,44,46,48,50)
InChIKeyPOYNDWHDGWOWNP-UHFFFAOYSA-N
XLogP8.37
TPSA167.71 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.82
LogP ≤ 58.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[[4-[2-[[4-anilino-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 4-[[4-[2-[[4-anilino-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 4-[[4-[2-[[4-anilino-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 71459773) is 4-[[4-[2-[[4-anilino-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 4-[[4-[2-[[4-anilino-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 4-[[4-[2-[[4-anilino-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(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(C)cc4C)n3)nc(Nc3ccccc3)n2)c(C)c1.
What is the InChIKey of 4-[[4-[2-[[4-anilino-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 POYNDWHDGWOWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N11O2/c1-23-18-25(3)32(26(4)19-23)51-38-47-34(45-36(49-38)43-30-10-8-7-9-11-30)41-16-17-42-35-46-37(44-31-14-12-29(22-40)13-15-31)50-39(48-35)52-33-27(5)20-24(2)21-28(33)6/h7-15,18-21H,16-17H2,1-6H3,(H2,41,43,45,47,49)(H2,42,44,46,48,50).
What are the key properties of 4-[[4-[2-[[4-anilino-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?
4-[[4-[2-[[4-anilino-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 693.82 g/mol, XLogP of 8.37, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[[4-anilino-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 71459773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).