4-octoxy-N-[4-[(E)-2-[4-[[4-octoxy-6-(4-tritylphenoxy)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]phenyl]-6-(4-tritylphenoxy)-1,3,5-triazin-2-amine

C86H84N8O4 — CID 87504276

IUPAC4-octoxy-N-[4-[(E)-2-[4-[[4-octoxy-6-(4-tritylphenoxy)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]phenyl]-6-(4-tritylphenoxy)-1,3,5-triazin-2-amine
SMILESCCCCCCCCOc1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(OCCCCCCCC)nc(Oc5ccc(C(c6ccccc6)(c6ccccc6)c6ccccc6)cc5)n4)cc3)cc2)nc(Oc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)n1
InChIInChI=1S/C86H84N8O4/c1-3-5-7-9-11-31-63-95-81-89-79(91-83(93-81)97-77-59-51-73(52-60-77)85(67-33-19-13-20-34-67,68-35-21-14-22-36-68)69-37-23-15-24-38-69)87-75-55-47-65(48-56-75)45-46-66-49-57-76(58-50-66)88-80-90-82(96-64-32-12-10-8-6-4-2)94-84(92-80)98-78-61-53-74(54-62-78)86(70-39-25-16-26-40-70,71-41-27-17-28-42-71)72-43-29-18-30-44-72/h13-30,33-62H,3-12,31-32,63-64H2,1-2H3,(H,87,89,91,93)(H,88,90,92,94)/b46-45+
InChIKeyCRHGVGLSVQIOPX-XVIFHXHVSA-N
MW1293.67 g/mol
LogP21.54
Rot. Bonds34

About 4-octoxy-N-[4-[(E)-2-[4-[[4-octoxy-6-(4-tritylphenoxy)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]phenyl]-6-(4-tritylphenoxy)-1,3,5-triazin-2-amine

4-octoxy-N-[4-[(E)-2-[4-[[4-octoxy-6-(4-tritylphenoxy)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]phenyl]-6-(4-tritylphenoxy)-1,3,5-triazin-2-amine (PubChem CID 87504276) has the molecular formula C86H84N8O4 and a molecular weight of 1293.67 g/mol. Its IUPAC name is 4-octoxy-N-[4-[(E)-2-[4-[[4-octoxy-6-(4-tritylphenoxy)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]phenyl]-6-(4-tritylphenoxy)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-octoxy-N-[4-[(E)-2-[4-[[4-octoxy-6-(4-tritylphenoxy)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]phenyl]-6-(4-tritylphenoxy)-1,3,5-triazin-2-amine
PubChem CID87504276
Molecular FormulaC86H84N8O4
Molecular Weight1293.67 g/mol
Exact Mass1292.66
IUPAC Name4-octoxy-N-[4-[(E)-2-[4-[[4-octoxy-6-(4-tritylphenoxy)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]phenyl]-6-(4-tritylphenoxy)-1,3,5-triazin-2-amine
SMILESCCCCCCCCOc1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(OCCCCCCCC)nc(Oc5ccc(C(c6ccccc6)(c6ccccc6)c6ccccc6)cc5)n4)cc3)cc2)nc(Oc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)n1
InChIInChI=1S/C86H84N8O4/c1-3-5-7-9-11-31-63-95-81-89-79(91-83(93-81)97-77-59-51-73(52-60-77)85(67-33-19-13-20-34-67,68-35-21-14-22-36-68)69-37-23-15-24-38-69)87-75-55-47-65(48-56-75)45-46-66-49-57-76(58-50-66)88-80-90-82(96-64-32-12-10-8-6-4-2)94-84(92-80)98-78-61-53-74(54-62-78)86(70-39-25-16-26-40-70,71-41-27-17-28-42-71)72-43-29-18-30-44-72/h13-30,33-62H,3-12,31-32,63-64H2,1-2H3,(H,87,89,91,93)(H,88,90,92,94)/b46-45+
InChIKeyCRHGVGLSVQIOPX-XVIFHXHVSA-N
XLogP21.54
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001293.67
LogP ≤ 521.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-octoxy-N-[4-[(E)-2-[4-[[4-octoxy-6-(4-tritylphenoxy)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]phenyl]-6-(4-tritylphenoxy)-1,3,5-triazin-2-amine?
The IUPAC name of 4-octoxy-N-[4-[(E)-2-[4-[[4-octoxy-6-(4-tritylphenoxy)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]phenyl]-6-(4-tritylphenoxy)-1,3,5-triazin-2-amine (CID 87504276) is 4-octoxy-N-[4-[(E)-2-[4-[[4-octoxy-6-(4-tritylphenoxy)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]phenyl]-6-(4-tritylphenoxy)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-octoxy-N-[4-[(E)-2-[4-[[4-octoxy-6-(4-tritylphenoxy)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]phenyl]-6-(4-tritylphenoxy)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-octoxy-N-[4-[(E)-2-[4-[[4-octoxy-6-(4-tritylphenoxy)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]phenyl]-6-(4-tritylphenoxy)-1,3,5-triazin-2-amine is CCCCCCCCOc1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(OCCCCCCCC)nc(Oc5ccc(C(c6ccccc6)(c6ccccc6)c6ccccc6)cc5)n4)cc3)cc2)nc(Oc2ccc(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)n1.
What is the InChIKey of 4-octoxy-N-[4-[(E)-2-[4-[[4-octoxy-6-(4-tritylphenoxy)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]phenyl]-6-(4-tritylphenoxy)-1,3,5-triazin-2-amine?
The InChIKey is CRHGVGLSVQIOPX-XVIFHXHVSA-N. The full InChI is InChI=1S/C86H84N8O4/c1-3-5-7-9-11-31-63-95-81-89-79(91-83(93-81)97-77-59-51-73(52-60-77)85(67-33-19-13-20-34-67,68-35-21-14-22-36-68)69-37-23-15-24-38-69)87-75-55-47-65(48-56-75)45-46-66-49-57-76(58-50-66)88-80-90-82(96-64-32-12-10-8-6-4-2)94-84(92-80)98-78-61-53-74(54-62-78)86(70-39-25-16-26-40-70,71-41-27-17-28-42-71)72-43-29-18-30-44-72/h13-30,33-62H,3-12,31-32,63-64H2,1-2H3,(H,87,89,91,93)(H,88,90,92,94)/b46-45+.
What are the key properties of 4-octoxy-N-[4-[(E)-2-[4-[[4-octoxy-6-(4-tritylphenoxy)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]phenyl]-6-(4-tritylphenoxy)-1,3,5-triazin-2-amine?
4-octoxy-N-[4-[(E)-2-[4-[[4-octoxy-6-(4-tritylphenoxy)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]phenyl]-6-(4-tritylphenoxy)-1,3,5-triazin-2-amine has a molecular weight of 1293.67 g/mol, XLogP of 21.54, 34 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octoxy-N-[4-[(E)-2-[4-[[4-octoxy-6-(4-tritylphenoxy)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]phenyl]-6-(4-tritylphenoxy)-1,3,5-triazin-2-amine is sourced from PubChem (CID 87504276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).