6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tris(undecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine

C88H151N5S6 — CID 91803544

IUPAC6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tris(undecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCCCCSc1cc(Nc2nc(Nc3cc(SCCCCCCCCCCC)c(SCCCCCCCCCCC)c(SCCCCCCCCCCC)c3)nc(-c3ccc(C)cc3)n2)cc(SCCCCCCCCCCC)c1SCCCCCCCCCCC
InChIInChI=1S/C88H151N5S6/c1-8-14-20-26-32-38-44-50-56-66-94-80-72-78(73-81(95-67-57-51-45-39-33-27-21-15-9-2)84(80)98-70-60-54-48-42-36-30-24-18-12-5)89-87-91-86(77-64-62-76(7)63-65-77)92-88(93-87)90-79-74-82(96-68-58-52-46-40-34-28-22-16-10-3)85(99-71-61-55-49-43-37-31-25-19-13-6)83(75-79)97-69-59-53-47-41-35-29-23-17-11-4/h62-65,72-75H,8-61,66-71H2,1-7H3,(H2,89,90,91,92,93)
InChIKeyYNKCCCXUZYFHRX-UHFFFAOYSA-N
MW1471.61 g/mol
LogP33.07
Rot. Bonds71

About 6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tris(undecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine

6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tris(undecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 91803544) has the molecular formula C88H151N5S6 and a molecular weight of 1471.61 g/mol. Its IUPAC name is 6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tris(undecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tris(undecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID91803544
Molecular FormulaC88H151N5S6
Molecular Weight1471.61 g/mol
Exact Mass1470.03
IUPAC Name6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tris(undecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCCCCCCCCCCCSc1cc(Nc2nc(Nc3cc(SCCCCCCCCCCC)c(SCCCCCCCCCCC)c(SCCCCCCCCCCC)c3)nc(-c3ccc(C)cc3)n2)cc(SCCCCCCCCCCC)c1SCCCCCCCCCCC
InChIInChI=1S/C88H151N5S6/c1-8-14-20-26-32-38-44-50-56-66-94-80-72-78(73-81(95-67-57-51-45-39-33-27-21-15-9-2)84(80)98-70-60-54-48-42-36-30-24-18-12-5)89-87-91-86(77-64-62-76(7)63-65-77)92-88(93-87)90-79-74-82(96-68-58-52-46-40-34-28-22-16-10-3)85(99-71-61-55-49-43-37-31-25-19-13-6)83(75-79)97-69-59-53-47-41-35-29-23-17-11-4/h62-65,72-75H,8-61,66-71H2,1-7H3,(H2,89,90,91,92,93)
InChIKeyYNKCCCXUZYFHRX-UHFFFAOYSA-N
XLogP33.07
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds71
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001471.61
LogP ≤ 533.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tris(undecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tris(undecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 91803544) is 6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tris(undecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tris(undecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tris(undecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine is CCCCCCCCCCCSc1cc(Nc2nc(Nc3cc(SCCCCCCCCCCC)c(SCCCCCCCCCCC)c(SCCCCCCCCCCC)c3)nc(-c3ccc(C)cc3)n2)cc(SCCCCCCCCCCC)c1SCCCCCCCCCCC.
What is the InChIKey of 6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tris(undecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is YNKCCCXUZYFHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H151N5S6/c1-8-14-20-26-32-38-44-50-56-66-94-80-72-78(73-81(95-67-57-51-45-39-33-27-21-15-9-2)84(80)98-70-60-54-48-42-36-30-24-18-12-5)89-87-91-86(77-64-62-76(7)63-65-77)92-88(93-87)90-79-74-82(96-68-58-52-46-40-34-28-22-16-10-3)85(99-71-61-55-49-43-37-31-25-19-13-6)83(75-79)97-69-59-53-47-41-35-29-23-17-11-4/h62-65,72-75H,8-61,66-71H2,1-7H3,(H2,89,90,91,92,93).
What are the key properties of 6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tris(undecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine?
6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tris(undecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 1471.61 g/mol, XLogP of 33.07, 71 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-2-N,4-N-bis[3,4,5-tris(undecylsulfanyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 91803544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).