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

C43H49N13 — CID 71454314

IUPAC4-[[4-[3-[[4,6-bis(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(C)c(Nc2nc(NCCCNc3nc(Nc4c(C)cc(C)cc4C)nc(Nc4c(C)cc(C)cc4C)n3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C43H49N13/c1-24-17-27(4)35(28(5)18-24)48-41-52-38(51-40(55-41)47-34-13-11-33(23-44)12-14-34)45-15-10-16-46-39-53-42(49-36-29(6)19-25(2)20-30(36)7)56-43(54-39)50-37-31(8)21-26(3)22-32(37)9/h11-14,17-22H,10,15-16H2,1-9H3,(H3,45,47,48,51,52,55)(H3,46,49,50,53,54,56)
InChIKeyBAXXLPTXOCXGMD-UHFFFAOYSA-N
MW747.96 g/mol
LogP9.59
Rot. Bonds14

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

4-[[4-[3-[[4,6-bis(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 71454314) has the molecular formula C43H49N13 and a molecular weight of 747.96 g/mol. Its IUPAC name is 4-[[4-[3-[[4,6-bis(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[3-[[4,6-bis(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID71454314
Molecular FormulaC43H49N13
Molecular Weight747.96 g/mol
Exact Mass747.42
IUPAC Name4-[[4-[3-[[4,6-bis(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESCc1cc(C)c(Nc2nc(NCCCNc3nc(Nc4c(C)cc(C)cc4C)nc(Nc4c(C)cc(C)cc4C)n3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C43H49N13/c1-24-17-27(4)35(28(5)18-24)48-41-52-38(51-40(55-41)47-34-13-11-33(23-44)12-14-34)45-15-10-16-46-39-53-42(49-36-29(6)19-25(2)20-30(36)7)56-43(54-39)50-37-31(8)21-26(3)22-32(37)9/h11-14,17-22H,10,15-16H2,1-9H3,(H3,45,47,48,51,52,55)(H3,46,49,50,53,54,56)
InChIKeyBAXXLPTXOCXGMD-UHFFFAOYSA-N
XLogP9.59
TPSA173.31 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500747.96
LogP ≤ 59.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[[4-[3-[[4,6-bis(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]propylamino]-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-[3-[[4,6-bis(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[3-[[4,6-bis(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 71454314) is 4-[[4-[3-[[4,6-bis(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[3-[[4,6-bis(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[3-[[4,6-bis(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is Cc1cc(C)c(Nc2nc(NCCCNc3nc(Nc4c(C)cc(C)cc4C)nc(Nc4c(C)cc(C)cc4C)n3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1.
What is the InChIKey of 4-[[4-[3-[[4,6-bis(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is BAXXLPTXOCXGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N13/c1-24-17-27(4)35(28(5)18-24)48-41-52-38(51-40(55-41)47-34-13-11-33(23-44)12-14-34)45-15-10-16-46-39-53-42(49-36-29(6)19-25(2)20-30(36)7)56-43(54-39)50-37-31(8)21-26(3)22-32(37)9/h11-14,17-22H,10,15-16H2,1-9H3,(H3,45,47,48,51,52,55)(H3,46,49,50,53,54,56).
What are the key properties of 4-[[4-[3-[[4,6-bis(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
4-[[4-[3-[[4,6-bis(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile has a molecular weight of 747.96 g/mol, XLogP of 9.59, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[[4,6-bis(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]propylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is sourced from PubChem (CID 71454314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).