ethyl 4-[[4-[4-[4-[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenoxy]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate

C66H54N12O6 — CID 57050684

IUPACethyl 4-[[4-[4-[4-[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenoxy]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(Oc4ccc(Oc5ccc(Nc6nc(Nc7ccc(C(=O)OCC)cc7)nc(N(c7ccccc7)c7ccccc7)n6)cc5)cc4)cc3)nc(N(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C66H54N12O6/c1-3-81-59(79)45-25-29-47(30-26-45)67-61-71-63(75-65(73-61)77(51-17-9-5-10-18-51)52-19-11-6-12-20-52)69-49-33-37-55(38-34-49)83-57-41-43-58(44-42-57)84-56-39-35-50(36-40-56)70-64-72-62(68-48-31-27-46(28-32-48)60(80)82-4-2)74-66(76-64)78(53-21-13-7-14-22-53)54-23-15-8-16-24-54/h5-44H,3-4H2,1-2H3,(H2,67,69,71,73,75)(H2,68,70,72,74,76)
InChIKeyXDKDSTBSCLENNW-UHFFFAOYSA-N
MW1111.24 g/mol
LogP15.91
Rot. Bonds22

About ethyl 4-[[4-[4-[4-[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenoxy]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate

ethyl 4-[[4-[4-[4-[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenoxy]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 57050684) has the molecular formula C66H54N12O6 and a molecular weight of 1111.24 g/mol. Its IUPAC name is ethyl 4-[[4-[4-[4-[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenoxy]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[4-[4-[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenoxy]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID57050684
Molecular FormulaC66H54N12O6
Molecular Weight1111.24 g/mol
Exact Mass1110.43
IUPAC Nameethyl 4-[[4-[4-[4-[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenoxy]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(Oc4ccc(Oc5ccc(Nc6nc(Nc7ccc(C(=O)OCC)cc7)nc(N(c7ccccc7)c7ccccc7)n6)cc5)cc4)cc3)nc(N(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C66H54N12O6/c1-3-81-59(79)45-25-29-47(30-26-45)67-61-71-63(75-65(73-61)77(51-17-9-5-10-18-51)52-19-11-6-12-20-52)69-49-33-37-55(38-34-49)83-57-41-43-58(44-42-57)84-56-39-35-50(36-40-56)70-64-72-62(68-48-31-27-46(28-32-48)60(80)82-4-2)74-66(76-64)78(53-21-13-7-14-22-53)54-23-15-8-16-24-54/h5-44H,3-4H2,1-2H3,(H2,67,69,71,73,75)(H2,68,70,72,74,76)
InChIKeyXDKDSTBSCLENNW-UHFFFAOYSA-N
XLogP15.91
TPSA203.00 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001111.24
LogP ≤ 515.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze ethyl 4-[[4-[4-[4-[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenoxy]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[4-[4-[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenoxy]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[4-[4-[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenoxy]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate (CID 57050684) is ethyl 4-[[4-[4-[4-[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenoxy]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-[4-[4-[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenoxy]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[4-[4-[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenoxy]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(Nc3ccc(Oc4ccc(Oc5ccc(Nc6nc(Nc7ccc(C(=O)OCC)cc7)nc(N(c7ccccc7)c7ccccc7)n6)cc5)cc4)cc3)nc(N(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-[4-[4-[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenoxy]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is XDKDSTBSCLENNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H54N12O6/c1-3-81-59(79)45-25-29-47(30-26-45)67-61-71-63(75-65(73-61)77(51-17-9-5-10-18-51)52-19-11-6-12-20-52)69-49-33-37-55(38-34-49)83-57-41-43-58(44-42-57)84-56-39-35-50(36-40-56)70-64-72-62(68-48-31-27-46(28-32-48)60(80)82-4-2)74-66(76-64)78(53-21-13-7-14-22-53)54-23-15-8-16-24-54/h5-44H,3-4H2,1-2H3,(H2,67,69,71,73,75)(H2,68,70,72,74,76).
What are the key properties of ethyl 4-[[4-[4-[4-[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenoxy]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
ethyl 4-[[4-[4-[4-[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenoxy]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 1111.24 g/mol, XLogP of 15.91, 22 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[4-[4-[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenoxy]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 57050684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).