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

C61H52N12O4 — CID 57023898

IUPACethyl 4-[[4-[4-[[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(Cc4ccc(Nc5nc(Nc6ccc(C(=O)OCC)cc6)nc(N(c6ccccc6)c6ccccc6)n5)cc4)cc3)nc(N(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C61H52N12O4/c1-3-76-54(74)44-29-37-48(38-30-44)64-58-66-56(68-60(70-58)72(50-17-9-5-10-18-50)51-19-11-6-12-20-51)62-46-33-25-42(26-34-46)41-43-27-35-47(36-28-43)63-57-67-59(65-49-39-31-45(32-40-49)55(75)77-4-2)71-61(69-57)73(52-21-13-7-14-22-52)53-23-15-8-16-24-53/h5-40H,3-4,41H2,1-2H3,(H2,62,64,66,68,70)(H2,63,65,67,69,71)
InChIKeyDGZGCFNYJAPFJT-UHFFFAOYSA-N
MW1017.17 g/mol
LogP13.91
Rot. Bonds20

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

ethyl 4-[[4-[4-[[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 57023898) has the molecular formula C61H52N12O4 and a molecular weight of 1017.17 g/mol. Its IUPAC name is ethyl 4-[[4-[4-[[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[4-[[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID57023898
Molecular FormulaC61H52N12O4
Molecular Weight1017.17 g/mol
Exact Mass1016.42
IUPAC Nameethyl 4-[[4-[4-[[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(Cc4ccc(Nc5nc(Nc6ccc(C(=O)OCC)cc6)nc(N(c6ccccc6)c6ccccc6)n5)cc4)cc3)nc(N(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C61H52N12O4/c1-3-76-54(74)44-29-37-48(38-30-44)64-58-66-56(68-60(70-58)72(50-17-9-5-10-18-50)51-19-11-6-12-20-51)62-46-33-25-42(26-34-46)41-43-27-35-47(36-28-43)63-57-67-59(65-49-39-31-45(32-40-49)55(75)77-4-2)71-61(69-57)73(52-21-13-7-14-22-52)53-23-15-8-16-24-53/h5-40H,3-4,41H2,1-2H3,(H2,62,64,66,68,70)(H2,63,65,67,69,71)
InChIKeyDGZGCFNYJAPFJT-UHFFFAOYSA-N
XLogP13.91
TPSA184.54 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.17
LogP ≤ 513.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[4-[[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-[4-[[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate (CID 57023898) is ethyl 4-[[4-[4-[[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]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-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-[4-[[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(Nc3ccc(Cc4ccc(Nc5nc(Nc6ccc(C(=O)OCC)cc6)nc(N(c6ccccc6)c6ccccc6)n5)cc4)cc3)nc(N(c3ccccc3)c3ccccc3)n2)cc1.
What is the InChIKey of ethyl 4-[[4-[4-[[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is DGZGCFNYJAPFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H52N12O4/c1-3-76-54(74)44-29-37-48(38-30-44)64-58-66-56(68-60(70-58)72(50-17-9-5-10-18-50)51-19-11-6-12-20-51)62-46-33-25-42(26-34-46)41-43-27-35-47(36-28-43)63-57-67-59(65-49-39-31-45(32-40-49)55(75)77-4-2)71-61(69-57)73(52-21-13-7-14-22-52)53-23-15-8-16-24-53/h5-40H,3-4,41H2,1-2H3,(H2,62,64,66,68,70)(H2,63,65,67,69,71).
What are the key properties of ethyl 4-[[4-[4-[[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
ethyl 4-[[4-[4-[[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 1017.17 g/mol, XLogP of 13.91, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[4-[[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenyl]methyl]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 57023898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).