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

C40H39N13O — CID 71452546

IUPAC4-[[4-[2-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(C)c(Nc2nc(NCCNc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(C)cc4C)n3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C40H39N13O/c1-23-17-25(3)33(26(4)18-23)47-39-49-35(48-37(51-39)45-31-11-7-29(21-41)8-12-31)43-15-16-44-36-50-38(46-32-13-9-30(22-42)10-14-32)53-40(52-36)54-34-27(5)19-24(2)20-28(34)6/h7-14,17-20H,15-16H2,1-6H3,(H2,44,46,50,52,53)(H3,43,45,47,48,49,51)
InChIKeyRYIPYCXXJUGSDC-UHFFFAOYSA-N
MW717.84 g/mol
LogP8.20
Rot. Bonds13

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

4-[[4-[2-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 71452546) has the molecular formula C40H39N13O and a molecular weight of 717.84 g/mol. Its IUPAC name is 4-[[4-[2-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID71452546
Molecular FormulaC40H39N13O
Molecular Weight717.84 g/mol
Exact Mass717.34
IUPAC Name4-[[4-[2-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(C)c(Nc2nc(NCCNc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(C)cc4C)n3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C40H39N13O/c1-23-17-25(3)33(26(4)18-23)47-39-49-35(48-37(51-39)45-31-11-7-29(21-41)8-12-31)43-15-16-44-36-50-38(46-32-13-9-30(22-42)10-14-32)53-40(52-36)54-34-27(5)19-24(2)20-28(34)6/h7-14,17-20H,15-16H2,1-6H3,(H2,44,46,50,52,53)(H3,43,45,47,48,49,51)
InChIKeyRYIPYCXXJUGSDC-UHFFFAOYSA-N
XLogP8.20
TPSA194.30 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.84
LogP ≤ 58.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[[4-[2-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-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-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[2-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 71452546) is 4-[[4-[2-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[2-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[2-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is Cc1cc(C)c(Nc2nc(NCCNc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(C)cc4C)n3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1.
What is the InChIKey of 4-[[4-[2-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is RYIPYCXXJUGSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N13O/c1-23-17-25(3)33(26(4)18-23)47-39-49-35(48-37(51-39)45-31-11-7-29(21-41)8-12-31)43-15-16-44-36-50-38(46-32-13-9-30(22-42)10-14-32)53-40(52-36)54-34-27(5)19-24(2)20-28(34)6/h7-14,17-20H,15-16H2,1-6H3,(H2,44,46,50,52,53)(H3,43,45,47,48,49,51).
What are the key properties of 4-[[4-[2-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-[2-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 717.84 g/mol, XLogP of 8.20, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 71452546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).