[4-[[4-anilino-6-[[3-[[4-anilino-6-[(4-prop-2-enoyloxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate

C46H38N8O4 — CID 159380757

IUPAC[4-[[4-anilino-6-[[3-[[4-anilino-6-[(4-prop-2-enoyloxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(Cc2nc(Cc3cccc(Cc4nc(Cc5ccc(OC(=O)C=C)cc5)nc(Nc5ccccc5)n4)c3)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C46H38N8O4/c1-3-43(55)57-37-22-18-31(19-23-37)27-39-49-41(53-45(51-39)47-35-14-7-5-8-15-35)29-33-12-11-13-34(26-33)30-42-50-40(52-46(54-42)48-36-16-9-6-10-17-36)28-32-20-24-38(25-21-32)58-44(56)4-2/h3-26H,1-2,27-30H2,(H,47,49,51,53)(H,48,50,52,54)
InChIKeyDJBUGXJWBFOECB-UHFFFAOYSA-N
MW766.86 g/mol
LogP8.09
Rot. Bonds16

About [4-[[4-anilino-6-[[3-[[4-anilino-6-[(4-prop-2-enoyloxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate

[4-[[4-anilino-6-[[3-[[4-anilino-6-[(4-prop-2-enoyloxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate (PubChem CID 159380757) has the molecular formula C46H38N8O4 and a molecular weight of 766.86 g/mol. Its IUPAC name is [4-[[4-anilino-6-[[3-[[4-anilino-6-[(4-prop-2-enoyloxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[[4-anilino-6-[[3-[[4-anilino-6-[(4-prop-2-enoyloxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate
PubChem CID159380757
Molecular FormulaC46H38N8O4
Molecular Weight766.86 g/mol
Exact Mass766.30
IUPAC Name[4-[[4-anilino-6-[[3-[[4-anilino-6-[(4-prop-2-enoyloxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(Cc2nc(Cc3cccc(Cc4nc(Cc5ccc(OC(=O)C=C)cc5)nc(Nc5ccccc5)n4)c3)nc(Nc3ccccc3)n2)cc1
InChIInChI=1S/C46H38N8O4/c1-3-43(55)57-37-22-18-31(19-23-37)27-39-49-41(53-45(51-39)47-35-14-7-5-8-15-35)29-33-12-11-13-34(26-33)30-42-50-40(52-46(54-42)48-36-16-9-6-10-17-36)28-32-20-24-38(25-21-32)58-44(56)4-2/h3-26H,1-2,27-30H2,(H,47,49,51,53)(H,48,50,52,54)
InChIKeyDJBUGXJWBFOECB-UHFFFAOYSA-N
XLogP8.09
TPSA154.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.86
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[4-anilino-6-[[3-[[4-anilino-6-[(4-prop-2-enoyloxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-anilino-6-[[3-[[4-anilino-6-[(4-prop-2-enoyloxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[[4-anilino-6-[[3-[[4-anilino-6-[(4-prop-2-enoyloxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate (CID 159380757) is [4-[[4-anilino-6-[[3-[[4-anilino-6-[(4-prop-2-enoyloxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[[4-anilino-6-[[3-[[4-anilino-6-[(4-prop-2-enoyloxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[[4-anilino-6-[[3-[[4-anilino-6-[(4-prop-2-enoyloxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(Cc2nc(Cc3cccc(Cc4nc(Cc5ccc(OC(=O)C=C)cc5)nc(Nc5ccccc5)n4)c3)nc(Nc3ccccc3)n2)cc1.
What is the InChIKey of [4-[[4-anilino-6-[[3-[[4-anilino-6-[(4-prop-2-enoyloxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate?
The InChIKey is DJBUGXJWBFOECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N8O4/c1-3-43(55)57-37-22-18-31(19-23-37)27-39-49-41(53-45(51-39)47-35-14-7-5-8-15-35)29-33-12-11-13-34(26-33)30-42-50-40(52-46(54-42)48-36-16-9-6-10-17-36)28-32-20-24-38(25-21-32)58-44(56)4-2/h3-26H,1-2,27-30H2,(H,47,49,51,53)(H,48,50,52,54).
What are the key properties of [4-[[4-anilino-6-[[3-[[4-anilino-6-[(4-prop-2-enoyloxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate?
[4-[[4-anilino-6-[[3-[[4-anilino-6-[(4-prop-2-enoyloxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate has a molecular weight of 766.86 g/mol, XLogP of 8.09, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-anilino-6-[[3-[[4-anilino-6-[(4-prop-2-enoyloxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate is sourced from PubChem (CID 159380757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).