[4-[[4-phenylsulfanyl-6-[4-[[4-phenylsulfanyl-6-(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate

C42H32N10O4S2 — CID 155065687

About [4-[[4-phenylsulfanyl-6-[4-[[4-phenylsulfanyl-6-(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate

[4-[[4-phenylsulfanyl-6-[4-[[4-phenylsulfanyl-6-(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate (PubChem CID 155065687) has the molecular formula C42H32N10O4S2 and a molecular weight of 804.92 g/mol. Its IUPAC name is [4-[[4-phenylsulfanyl-6-[4-[[4-phenylsulfanyl-6-(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate.

Molecular Properties

• Compound Name: [4-[[4-phenylsulfanyl-6-[4-[[4-phenylsulfanyl-6-(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate
• PubChem CID: 155065687
• Molecular Formula: C42H32N10O4S2
• Molecular Weight: 804.92 g/mol
• Exact Mass: 804.20
• IUPAC Name: [4-[[4-phenylsulfanyl-6-[4-[[4-phenylsulfanyl-6-(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate
• SMILES: C=CC(=O)Oc1ccc(Nc2nc(Nc3ccc(Nc4nc(Nc5ccc(OC(=O)C=C)cc5)nc(Sc5ccccc5)n4)cc3)nc(Sc3ccccc3)n2)cc1
• InChI: InChI=1S/C42H32N10O4S2/c1-3-35(53)55-31-23-19-29(20-24-31)45-39-47-37(49-41(51-39)57-33-11-7-5-8-12-33)43-27-15-17-28(18-16-27)44-38-48-40(52-42(50-38)58-34-13-9-6-10-14-34)46-30-21-25-32(26-22-30)56-36(54)4-2/h3-26H,1-2H2,(H2,43,45,47,49,51)(H2,44,46,48,50,52)
• InChIKey: DBGRHOJGGUZVIW-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 178.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.92
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-phenylsulfanyl-6-[4-[[4-phenylsulfanyl-6-(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate?

The IUPAC name of [4-[[4-phenylsulfanyl-6-[4-[[4-phenylsulfanyl-6-(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate (CID 155065687) is [4-[[4-phenylsulfanyl-6-[4-[[4-phenylsulfanyl-6-(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate.

What is the SMILES notation for [4-[[4-phenylsulfanyl-6-[4-[[4-phenylsulfanyl-6-(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate?

The canonical SMILES for [4-[[4-phenylsulfanyl-6-[4-[[4-phenylsulfanyl-6-(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(Nc2nc(Nc3ccc(Nc4nc(Nc5ccc(OC(=O)C=C)cc5)nc(Sc5ccccc5)n4)cc3)nc(Sc3ccccc3)n2)cc1.

What is the InChIKey of [4-[[4-phenylsulfanyl-6-[4-[[4-phenylsulfanyl-6-(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate?

The InChIKey is DBGRHOJGGUZVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N10O4S2/c1-3-35(53)55-31-23-19-29(20-24-31)45-39-47-37(49-41(51-39)57-33-11-7-5-8-12-33)43-27-15-17-28(18-16-27)44-38-48-40(52-42(50-38)58-34-13-9-6-10-14-34)46-30-21-25-32(26-22-30)56-36(54)4-2/h3-26H,1-2H2,(H2,43,45,47,49,51)(H2,44,46,48,50,52).

What are the key properties of [4-[[4-phenylsulfanyl-6-[4-[[4-phenylsulfanyl-6-(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate?

[4-[[4-phenylsulfanyl-6-[4-[[4-phenylsulfanyl-6-(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate has a molecular weight of 804.92 g/mol, XLogP of 9.52, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-phenylsulfanyl-6-[4-[[4-phenylsulfanyl-6-(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]phenyl] prop-2-enoate is sourced from PubChem (CID 155065687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).