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

C51H42N10O7 — CID 159207569

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

[4-[[4-[4-[[4,6-bis(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-6-[[4-(2-oxobut-3-enyl)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate (PubChem CID 159207569) has the molecular formula C51H42N10O7 and a molecular weight of 906.96 g/mol. Its IUPAC name is [4-[[4-[4-[[4,6-bis(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-6-[[4-(2-oxobut-3-enyl)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate.

Molecular Properties

• Compound Name: [4-[[4-[4-[[4,6-bis(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-6-[[4-(2-oxobut-3-enyl)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate
• PubChem CID: 159207569
• Molecular Formula: C51H42N10O7
• Molecular Weight: 906.96 g/mol
• Exact Mass: 906.32
• IUPAC Name: [4-[[4-[4-[[4,6-bis(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-6-[[4-(2-oxobut-3-enyl)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate
• SMILES: C=CC(=O)Cc1ccc(Cc2nc(Cc3ccc(OC(=O)C=C)cc3)nc(Nc3ccc(Nc4nc(Nc5ccc(OC(=O)C=C)cc5)nc(Nc5ccc(OC(=O)C=C)cc5)n4)cc3)n2)cc1
• InChI: InChI=1S/C51H42N10O7/c1-5-39(62)29-32-9-11-33(12-10-32)30-43-56-44(31-34-13-23-40(24-14-34)66-45(63)6-2)58-48(57-43)52-35-15-17-36(18-16-35)53-49-59-50(54-37-19-25-41(26-20-37)67-46(64)7-3)61-51(60-49)55-38-21-27-42(28-22-38)68-47(65)8-4/h5-28H,1-4,29-31H2,(H,52,56,57,58)(H3,53,54,55,59,60,61)
• InChIKey: XVGTUJSBWQJWDV-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 221.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.96
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

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-[4-[[4,6-bis(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-6-[[4-(2-oxobut-3-enyl)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate?

The IUPAC name of [4-[[4-[4-[[4,6-bis(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-6-[[4-(2-oxobut-3-enyl)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate (CID 159207569) is [4-[[4-[4-[[4,6-bis(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-6-[[4-(2-oxobut-3-enyl)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate.

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

The canonical SMILES for [4-[[4-[4-[[4,6-bis(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-6-[[4-(2-oxobut-3-enyl)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate is C=CC(=O)Cc1ccc(Cc2nc(Cc3ccc(OC(=O)C=C)cc3)nc(Nc3ccc(Nc4nc(Nc5ccc(OC(=O)C=C)cc5)nc(Nc5ccc(OC(=O)C=C)cc5)n4)cc3)n2)cc1.

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

The InChIKey is XVGTUJSBWQJWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N10O7/c1-5-39(62)29-32-9-11-33(12-10-32)30-43-56-44(31-34-13-23-40(24-14-34)66-45(63)6-2)58-48(57-43)52-35-15-17-36(18-16-35)53-49-59-50(54-37-19-25-41(26-20-37)67-46(64)7-3)61-51(60-49)55-38-21-27-42(28-22-38)68-47(65)8-4/h5-28H,1-4,29-31H2,(H,52,56,57,58)(H3,53,54,55,59,60,61).

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

[4-[[4-[4-[[4,6-bis(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-6-[[4-(2-oxobut-3-enyl)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate has a molecular weight of 906.96 g/mol, XLogP of 8.78, 21 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[4-[[4,6-bis(4-prop-2-enoyloxyanilino)-1,3,5-triazin-2-yl]amino]anilino]-6-[[4-(2-oxobut-3-enyl)phenyl]methyl]-1,3,5-triazin-2-yl]methyl]phenyl] prop-2-enoate is sourced from PubChem (CID 159207569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).