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

C39H36N12O2 — CID 71459775

IUPAC4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cccc(C)c1Oc1nc(NCCCNc2nc(Nc3ccc(C#N)cc3)nc(Oc3c(C)cccc3C)n2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C39H36N12O2/c1-24-8-5-9-25(2)32(24)52-38-48-34(46-36(50-38)44-30-16-12-28(22-40)13-17-30)42-20-7-21-43-35-47-37(45-31-18-14-29(23-41)15-19-31)51-39(49-35)53-33-26(3)10-6-11-27(33)4/h5-6,8-19H,7,20-21H2,1-4H3,(H2,42,44,46,48,50)(H2,43,45,47,49,51)
InChIKeyFKLVQWAMVYDWKR-UHFFFAOYSA-N
MW704.80 g/mol
LogP8.02
Rot. Bonds14

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

4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 71459775) has the molecular formula C39H36N12O2 and a molecular weight of 704.80 g/mol. Its IUPAC name is 4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID71459775
Molecular FormulaC39H36N12O2
Molecular Weight704.80 g/mol
Exact Mass704.31
IUPAC Name4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cccc(C)c1Oc1nc(NCCCNc2nc(Nc3ccc(C#N)cc3)nc(Oc3c(C)cccc3C)n2)nc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C39H36N12O2/c1-24-8-5-9-25(2)32(24)52-38-48-34(46-36(50-38)44-30-16-12-28(22-40)13-17-30)42-20-7-21-43-35-47-37(45-31-18-14-29(23-41)15-19-31)51-39(49-35)53-33-26(3)10-6-11-27(33)4/h5-6,8-19H,7,20-21H2,1-4H3,(H2,42,44,46,48,50)(H2,43,45,47,49,51)
InChIKeyFKLVQWAMVYDWKR-UHFFFAOYSA-N
XLogP8.02
TPSA191.50 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.80
LogP ≤ 58.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,6-dimethylphenoxy)-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-[3-[[4-(4-cyanoanilino)-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 71459775) is 4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile is Cc1cccc(C)c1Oc1nc(NCCCNc2nc(Nc3ccc(C#N)cc3)nc(Oc3c(C)cccc3C)n2)nc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is FKLVQWAMVYDWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N12O2/c1-24-8-5-9-25(2)32(24)52-38-48-34(46-36(50-38)44-30-16-12-28(22-40)13-17-30)42-20-7-21-43-35-47-37(45-31-18-14-29(23-41)15-19-31)51-39(49-35)53-33-26(3)10-6-11-27(33)4/h5-6,8-19H,7,20-21H2,1-4H3,(H2,42,44,46,48,50)(H2,43,45,47,49,51).
What are the key properties of 4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 704.80 g/mol, XLogP of 8.02, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,6-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 71459775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).