bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate

C58H56N6O8 — CID 136798548

IUPACbis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate
SMILESO=C(CCCCCCCCCCC(=O)OCCOc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1)OCCOc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1
InChIInChI=1S/C58H56N6O8/c65-49-39-45(31-33-47(49)57-61-53(41-21-11-7-12-22-41)59-54(62-57)42-23-13-8-14-24-42)69-35-37-71-51(67)29-19-5-3-1-2-4-6-20-30-52(68)72-38-36-70-46-32-34-48(50(66)40-46)58-63-55(43-25-15-9-16-26-43)60-56(64-58)44-27-17-10-18-28-44/h7-18,21-28,31-34,39-40,65-66H,1-6,19-20,29-30,35-38H2
InChIKeyZHHPLZHAFGMOKL-UHFFFAOYSA-N
MW965.12 g/mol
LogP11.91
Rot. Bonds25

About bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate

bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate (PubChem CID 136798548) has the molecular formula C58H56N6O8 and a molecular weight of 965.12 g/mol. Its IUPAC name is bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate.

Molecular Properties

Compound Namebis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate
PubChem CID136798548
Molecular FormulaC58H56N6O8
Molecular Weight965.12 g/mol
Exact Mass964.42
IUPAC Namebis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate
SMILESO=C(CCCCCCCCCCC(=O)OCCOc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1)OCCOc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1
InChIInChI=1S/C58H56N6O8/c65-49-39-45(31-33-47(49)57-61-53(41-21-11-7-12-22-41)59-54(62-57)42-23-13-8-14-24-42)69-35-37-71-51(67)29-19-5-3-1-2-4-6-20-30-52(68)72-38-36-70-46-32-34-48(50(66)40-46)58-63-55(43-25-15-9-16-26-43)60-56(64-58)44-27-17-10-18-28-44/h7-18,21-28,31-34,39-40,65-66H,1-6,19-20,29-30,35-38H2
InChIKeyZHHPLZHAFGMOKL-UHFFFAOYSA-N
XLogP11.91
TPSA188.86 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.12
LogP ≤ 511.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate?
The IUPAC name of bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate (CID 136798548) is bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate.
What is the SMILES notation for bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate?
The canonical SMILES for bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate is O=C(CCCCCCCCCCC(=O)OCCOc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1)OCCOc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(O)c1.
What is the InChIKey of bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate?
The InChIKey is ZHHPLZHAFGMOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H56N6O8/c65-49-39-45(31-33-47(49)57-61-53(41-21-11-7-12-22-41)59-54(62-57)42-23-13-8-14-24-42)69-35-37-71-51(67)29-19-5-3-1-2-4-6-20-30-52(68)72-38-36-70-46-32-34-48(50(66)40-46)58-63-55(43-25-15-9-16-26-43)60-56(64-58)44-27-17-10-18-28-44/h7-18,21-28,31-34,39-40,65-66H,1-6,19-20,29-30,35-38H2.
What are the key properties of bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate?
bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate has a molecular weight of 965.12 g/mol, XLogP of 11.91, 25 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-hydroxyphenoxy]ethyl] dodecanedioate is sourced from PubChem (CID 136798548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).