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

C41H40N12O2 — CID 71452548

IUPAC4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(C)c(Oc2nc(NCCCNc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(C)cc4C)n3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C41H40N12O2/c1-24-18-26(3)34(27(4)19-24)54-40-50-36(48-38(52-40)46-32-12-8-30(22-42)9-13-32)44-16-7-17-45-37-49-39(47-33-14-10-31(23-43)11-15-33)53-41(51-37)55-35-28(5)20-25(2)21-29(35)6/h8-15,18-21H,7,16-17H2,1-6H3,(H2,44,46,48,50,52)(H2,45,47,49,51,53)
InChIKeySFQXJJTXVFIICC-UHFFFAOYSA-N
MW732.85 g/mol
LogP8.64
Rot. Bonds14

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

4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 71452548) has the molecular formula C41H40N12O2 and a molecular weight of 732.85 g/mol. Its IUPAC name is 4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID71452548
Molecular FormulaC41H40N12O2
Molecular Weight732.85 g/mol
Exact Mass732.34
IUPAC Name4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(C)c(Oc2nc(NCCCNc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(C)cc4C)n3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C41H40N12O2/c1-24-18-26(3)34(27(4)19-24)54-40-50-36(48-38(52-40)46-32-12-8-30(22-42)9-13-32)44-16-7-17-45-37-49-39(47-33-14-10-31(23-43)11-15-33)53-41(51-37)55-35-28(5)20-25(2)21-29(35)6/h8-15,18-21H,7,16-17H2,1-6H3,(H2,44,46,48,50,52)(H2,45,47,49,51,53)
InChIKeySFQXJJTXVFIICC-UHFFFAOYSA-N
XLogP8.64
TPSA191.50 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.85
LogP ≤ 58.64
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-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-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-[3-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 71452548) is 4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile is Cc1cc(C)c(Oc2nc(NCCCNc3nc(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-[3-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is SFQXJJTXVFIICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N12O2/c1-24-18-26(3)34(27(4)19-24)54-40-50-36(48-38(52-40)46-32-12-8-30(22-42)9-13-32)44-16-7-17-45-37-49-39(47-33-14-10-31(23-43)11-15-33)53-41(51-37)55-35-28(5)20-25(2)21-29(35)6/h8-15,18-21H,7,16-17H2,1-6H3,(H2,44,46,48,50,52)(H2,45,47,49,51,53).
What are the key properties of 4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-[3-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 732.85 g/mol, XLogP of 8.64, 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-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 71452548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).