[4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate

C60H45N3O4 — CID 58520163

About [4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate

[4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate (PubChem CID 58520163) has the molecular formula C60H45N3O4 and a molecular weight of 872.04 g/mol. Its IUPAC name is [4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
• PubChem CID: 58520163
• Molecular Formula: C60H45N3O4
• Molecular Weight: 872.04 g/mol
• Exact Mass: 871.34
• IUPAC Name: [4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate
• SMILES: C=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)c3cc(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c3)cc2)cc1
• InChI: InChI=1S/C60H45N3O4/c1-3-59(64)66-57-37-29-46(30-38-57)44-25-33-52(34-26-44)63(53-35-27-45(28-36-53)47-31-39-58(40-32-47)67-60(65)4-2)56-42-54(61(48-17-9-5-10-18-48)49-19-11-6-12-20-49)41-55(43-56)62(50-21-13-7-14-22-50)51-23-15-8-16-24-51/h3-43H,1-2H2
• InChIKey: SIWNHAASAUTKAF-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 62.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.04
LogP ≤ 5	15.61
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-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?

The IUPAC name of [4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate (CID 58520163) is [4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate.

What is the SMILES notation for [4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?

The canonical SMILES for [4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(N(c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)c3cc(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c3)cc2)cc1.

What is the InChIKey of [4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?

The InChIKey is SIWNHAASAUTKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45N3O4/c1-3-59(64)66-57-37-29-46(30-38-57)44-25-33-52(34-26-44)63(53-35-27-45(28-36-53)47-31-39-58(40-32-47)67-60(65)4-2)56-42-54(61(48-17-9-5-10-18-48)49-19-11-6-12-20-49)41-55(43-56)62(50-21-13-7-14-22-50)51-23-15-8-16-24-51/h3-43H,1-2H2.

What are the key properties of [4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate?

[4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate has a molecular weight of 872.04 g/mol, XLogP of 15.61, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[N-[3,5-bis(N-phenylanilino)phenyl]-4-(4-prop-2-enoyloxyphenyl)anilino]phenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 58520163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).