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

C43H44N12O2 — CID 71454316

IUPAC4-[[4-[5-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(C)c(Oc2nc(NCCCCCNc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(C)cc4C)n3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C43H44N12O2/c1-26-20-28(3)36(29(4)21-26)56-42-52-38(50-40(54-42)48-34-14-10-32(24-44)11-15-34)46-18-8-7-9-19-47-39-51-41(49-35-16-12-33(25-45)13-17-35)55-43(53-39)57-37-30(5)22-27(2)23-31(37)6/h10-17,20-23H,7-9,18-19H2,1-6H3,(H2,46,48,50,52,54)(H2,47,49,51,53,55)
InChIKeyIALCBUGLHFSBCX-UHFFFAOYSA-N
MW760.91 g/mol
LogP9.42
Rot. Bonds16

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

4-[[4-[5-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 71454316) has the molecular formula C43H44N12O2 and a molecular weight of 760.91 g/mol. Its IUPAC name is 4-[[4-[5-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[5-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID71454316
Molecular FormulaC43H44N12O2
Molecular Weight760.91 g/mol
Exact Mass760.37
IUPAC Name4-[[4-[5-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(C)c(Oc2nc(NCCCCCNc3nc(Nc4ccc(C#N)cc4)nc(Oc4c(C)cc(C)cc4C)n3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C43H44N12O2/c1-26-20-28(3)36(29(4)21-26)56-42-52-38(50-40(54-42)48-34-14-10-32(24-44)11-15-34)46-18-8-7-9-19-47-39-51-41(49-35-16-12-33(25-45)13-17-35)55-43(53-39)57-37-30(5)22-27(2)23-31(37)6/h10-17,20-23H,7-9,18-19H2,1-6H3,(H2,46,48,50,52,54)(H2,47,49,51,53,55)
InChIKeyIALCBUGLHFSBCX-UHFFFAOYSA-N
XLogP9.42
TPSA191.50 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.91
LogP ≤ 59.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[[4-[5-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]pentylamino]-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-[5-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[5-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 71454316) is 4-[[4-[5-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[5-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[5-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile is Cc1cc(C)c(Oc2nc(NCCCCCNc3nc(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-[5-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is IALCBUGLHFSBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44N12O2/c1-26-20-28(3)36(29(4)21-26)56-42-52-38(50-40(54-42)48-34-14-10-32(24-44)11-15-34)46-18-8-7-9-19-47-39-51-41(49-35-16-12-33(25-45)13-17-35)55-43(53-39)57-37-30(5)22-27(2)23-31(37)6/h10-17,20-23H,7-9,18-19H2,1-6H3,(H2,46,48,50,52,54)(H2,47,49,51,53,55).
What are the key properties of 4-[[4-[5-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-[5-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 760.91 g/mol, XLogP of 9.42, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-[[4-(4-cyanoanilino)-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]pentylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 71454316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).