[4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate

C56H42N2O4S — CID 58520094

About [4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 58520094) has the molecular formula C56H42N2O4S and a molecular weight of 839.03 g/mol. Its IUPAC name is [4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 58520094
• Molecular Formula: C56H42N2O4S
• Molecular Weight: 839.03 g/mol
• Exact Mass: 838.29
• IUPAC Name: [4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)c3ccc(-c4ccc(N5c6ccccc6Sc6ccccc65)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C56H42N2O4S/c1-37(2)55(59)61-49-33-21-43(22-34-49)41-15-27-46(28-16-41)57(47-29-17-42(18-30-47)44-23-35-50(36-24-44)62-56(60)38(3)4)45-25-13-39(14-26-45)40-19-31-48(32-20-40)58-51-9-5-7-11-53(51)63-54-12-8-6-10-52(54)58/h5-36H,1,3H2,2,4H3
• InChIKey: DZBYLMWHJJJTBN-UHFFFAOYSA-N
• XLogP: 15.05
• TPSA: 59.08 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.03
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate (CID 58520094) is [4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C(=C)C)cc4)cc3)c3ccc(-c4ccc(N5c6ccccc6Sc6ccccc65)cc4)cc3)cc2)cc1.

What is the InChIKey of [4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is DZBYLMWHJJJTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42N2O4S/c1-37(2)55(59)61-49-33-21-43(22-34-49)41-15-27-46(28-16-41)57(47-29-17-42(18-30-47)44-23-35-50(36-24-44)62-56(60)38(3)4)45-25-13-39(14-26-45)40-19-31-48(32-20-40)58-51-9-5-7-11-53(51)63-54-12-8-6-10-52(54)58/h5-36H,1,3H2,2,4H3.

What are the key properties of [4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate?

[4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 839.03 g/mol, XLogP of 15.05, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-4-(4-phenothiazin-10-ylphenyl)anilino]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58520094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).