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

C60H50N12O5 — CID 57267785

IUPACethyl 4-[[4-[4-[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(Oc4ccc(Nc5nc(Nc6ccc(C(=O)OCC)cc6)nc(N(c6ccccc6)c6ccccc6)n5)cc4)cc3)nc(N(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C60H50N12O5/c1-3-75-53(73)41-25-29-43(30-26-41)61-55-65-57(69-59(67-55)71(47-17-9-5-10-18-47)48-19-11-6-12-20-48)63-45-33-37-51(38-34-45)77-52-39-35-46(36-40-52)64-58-66-56(62-44-31-27-42(28-32-44)54(74)76-4-2)68-60(70-58)72(49-21-13-7-14-22-49)50-23-15-8-16-24-50/h5-40H,3-4H2,1-2H3,(H2,61,63,65,67,69)(H2,62,64,66,68,70)
InChIKeyMMLMBPHAWDLVPX-UHFFFAOYSA-N
MW1019.14 g/mol
LogP14.12
Rot. Bonds20

About ethyl 4-[[4-[4-[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenoxy]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]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate (PubChem CID 57267785) has the molecular formula C60H50N12O5 and a molecular weight of 1019.14 g/mol. Its IUPAC name is ethyl 4-[[4-[4-[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenoxy]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]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate
PubChem CID57267785
Molecular FormulaC60H50N12O5
Molecular Weight1019.14 g/mol
Exact Mass1018.40
IUPAC Nameethyl 4-[[4-[4-[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2nc(Nc3ccc(Oc4ccc(Nc5nc(Nc6ccc(C(=O)OCC)cc6)nc(N(c6ccccc6)c6ccccc6)n5)cc4)cc3)nc(N(c3ccccc3)c3ccccc3)n2)cc1
InChIInChI=1S/C60H50N12O5/c1-3-75-53(73)41-25-29-43(30-26-41)61-55-65-57(69-59(67-55)71(47-17-9-5-10-18-47)48-19-11-6-12-20-48)63-45-33-37-51(38-34-45)77-52-39-35-46(36-40-52)64-58-66-56(62-44-31-27-42(28-32-44)54(74)76-4-2)68-60(70-58)72(49-21-13-7-14-22-49)50-23-15-8-16-24-50/h5-40H,3-4H2,1-2H3,(H2,61,63,65,67,69)(H2,62,64,66,68,70)
InChIKeyMMLMBPHAWDLVPX-UHFFFAOYSA-N
XLogP14.12
TPSA193.77 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.14
LogP ≤ 514.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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

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Launch Full Analysis

Related Compounds

Ethylhexyl triazone
CID 159201
(E)-1-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 45482975
4-((4-((4-Methoxyphenyl)amino)-6-morpholino-1,3,5-triazin-2-yl)amino)benzamide
CID 42065579
2,4,6-Tris[p-(ethylhexyl-oxycarbonyl)anilino]-1,3,5-triazin
CID 17840676
Ethyl 4-[[4-[[4-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
CID 58223027
Tert-butyl 4-[[4-[[4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
CID 58223055
(4-Phenylphenyl) 4-[[4,6-bis[3,4-bis(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)anilino]-1,3,5-triazin-2-yl]amino]benzoate
CID 59775762
Methyl 4-(4-(4-(but-3-enyloxy)benzylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-ylamino)benzoate
CID 67073984
Methyl 4-(4-(4-(allyloxy)benzylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-ylamino)benzoate
CID 67074750
Ethyl 4-[[4-[[4-(3-aminopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoate
CID 67074810
942Kxb7zer
CID 134214855
T67YY12Wbc
CID 134217399

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]phenoxy]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]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate (CID 57267785) is ethyl 4-[[4-[4-[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]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-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenoxy]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]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2nc(Nc3ccc(Oc4ccc(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]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate?
The InChIKey is MMLMBPHAWDLVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H50N12O5/c1-3-75-53(73)41-25-29-43(30-26-41)61-55-65-57(69-59(67-55)71(47-17-9-5-10-18-47)48-19-11-6-12-20-48)63-45-33-37-51(38-34-45)77-52-39-35-46(36-40-52)64-58-66-56(62-44-31-27-42(28-32-44)54(74)76-4-2)68-60(70-58)72(49-21-13-7-14-22-49)50-23-15-8-16-24-50/h5-40H,3-4H2,1-2H3,(H2,61,63,65,67,69)(H2,62,64,66,68,70).
What are the key properties of ethyl 4-[[4-[4-[4-[[4-(4-ethoxycarbonylanilino)-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]phenoxy]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]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate has a molecular weight of 1019.14 g/mol, XLogP of 14.12, 20 rotatable bonds, 4 hydrogen bond donors, and 17 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]phenoxy]anilino]-6-(N-phenylanilino)-1,3,5-triazin-2-yl]amino]benzoate is sourced from PubChem (CID 57267785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).