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

C42H39N15 — CID 71597023

IUPAC4-[[4-[2-[[4-(4-cyanoanilino)-6-[4-(1-cyanoethenyl)-2,6-dimethylanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESC=C(C#N)c1cc(C)c(Nc2nc(NCCNc3nc(Nc4ccc(C#N)cc4)nc(Nc4c(C)cc(C)cc4C)n3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C42H39N15/c1-24-17-25(2)35(26(3)18-24)50-41-54-37(52-39(56-41)48-33-11-7-30(22-44)8-12-33)46-15-16-47-38-53-40(49-34-13-9-31(23-45)10-14-34)57-42(55-38)51-36-27(4)19-32(20-28(36)5)29(6)21-43/h7-14,17-20H,6,15-16H2,1-5H3,(H3,46,48,50,52,54,56)(H3,47,49,51,53,55,57)
InChIKeyMJJFNWRKIPKOOU-UHFFFAOYSA-N
MW753.88 g/mol
LogP8.38
Rot. Bonds14

About 4-[[4-[2-[[4-(4-cyanoanilino)-6-[4-(1-cyanoethenyl)-2,6-dimethylanilino]-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-[4-(1-cyanoethenyl)-2,6-dimethylanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (PubChem CID 71597023) has the molecular formula C42H39N15 and a molecular weight of 753.88 g/mol. Its IUPAC name is 4-[[4-[2-[[4-(4-cyanoanilino)-6-[4-(1-cyanoethenyl)-2,6-dimethylanilino]-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-[4-(1-cyanoethenyl)-2,6-dimethylanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
PubChem CID71597023
Molecular FormulaC42H39N15
Molecular Weight753.88 g/mol
Exact Mass753.35
IUPAC Name4-[[4-[2-[[4-(4-cyanoanilino)-6-[4-(1-cyanoethenyl)-2,6-dimethylanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
SMILESC=C(C#N)c1cc(C)c(Nc2nc(NCCNc3nc(Nc4ccc(C#N)cc4)nc(Nc4c(C)cc(C)cc4C)n3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
InChIInChI=1S/C42H39N15/c1-24-17-25(2)35(26(3)18-24)50-41-54-37(52-39(56-41)48-33-11-7-30(22-44)8-12-33)46-15-16-47-38-53-40(49-34-13-9-31(23-45)10-14-34)57-42(55-38)51-36-27(4)19-32(20-28(36)5)29(6)21-43/h7-14,17-20H,6,15-16H2,1-5H3,(H3,46,48,50,52,54,56)(H3,47,49,51,53,55,57)
InChIKeyMJJFNWRKIPKOOU-UHFFFAOYSA-N
XLogP8.38
TPSA220.89 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500753.88
LogP ≤ 58.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[[4-[2-[[4-(4-cyanoanilino)-6-[4-(1-cyanoethenyl)-2,6-dimethylanilino]-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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Related Compounds

4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505449
4-[[4-[2-[[4-anilino-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71459773
4-[[4-[4-[4-(4-cyanoanilino)-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]piperazin-1-yl]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71454313
4-[[4-amino-6-(2,6-dibromo-4-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505532
4-[[4-chloro-6-(2,4-dichloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505474
4-[[4-methyl-6-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112906997
4-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile
CID 44576555
4-[[4-[4-[(Z)-2-cyanoethenyl]-2,6-dimethylanilino]-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]benzonitrile
CID 71735961
4-[[4-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-2-yl]amino]benzonitrile
CID 112916468
4-[[4-(4-cyanoanilino)-5-fluoropyrimidin-2-yl]amino]-3,5-dimethylbenzonitrile
CID 75203725
6-[[4-(4-cyanoanilino)-1,3,5-triazin-2-yl]amino]-5,7-dimethylnaphthalene-2-carbonitrile
CID 91824285
4-[[4-amino-6-[(2,4,6-trimethylphenyl)diazenyl]-1,3,5-triazin-2-yl]amino]benzonitrile
CID 505525

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[[4-(4-cyanoanilino)-6-[4-(1-cyanoethenyl)-2,6-dimethylanilino]-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-[4-(1-cyanoethenyl)-2,6-dimethylanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile (CID 71597023) is 4-[[4-[2-[[4-(4-cyanoanilino)-6-[4-(1-cyanoethenyl)-2,6-dimethylanilino]-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-[4-(1-cyanoethenyl)-2,6-dimethylanilino]-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-[4-(1-cyanoethenyl)-2,6-dimethylanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile is C=C(C#N)c1cc(C)c(Nc2nc(NCCNc3nc(Nc4ccc(C#N)cc4)nc(Nc4c(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-[4-(1-cyanoethenyl)-2,6-dimethylanilino]-1,3,5-triazin-2-yl]amino]ethylamino]-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile?
The InChIKey is MJJFNWRKIPKOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N15/c1-24-17-25(2)35(26(3)18-24)50-41-54-37(52-39(56-41)48-33-11-7-30(22-44)8-12-33)46-15-16-47-38-53-40(49-34-13-9-31(23-45)10-14-34)57-42(55-38)51-36-27(4)19-32(20-28(36)5)29(6)21-43/h7-14,17-20H,6,15-16H2,1-5H3,(H3,46,48,50,52,54,56)(H3,47,49,51,53,55,57).
What are the key properties of 4-[[4-[2-[[4-(4-cyanoanilino)-6-[4-(1-cyanoethenyl)-2,6-dimethylanilino]-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-[4-(1-cyanoethenyl)-2,6-dimethylanilino]-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 753.88 g/mol, XLogP of 8.38, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[[4-(4-cyanoanilino)-6-[4-(1-cyanoethenyl)-2,6-dimethylanilino]-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 71597023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).