[4-[4,14-bis(4-cyano-2-fluorophenyl)-9-(2-fluoro-4-isocyanophenyl)-8,13-bis(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate

C57H30F3N9O6 — CID 160890044

About [4-[4,14-bis(4-cyano-2-fluorophenyl)-9-(2-fluoro-4-isocyanophenyl)-8,13-bis(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate

[4-[4,14-bis(4-cyano-2-fluorophenyl)-9-(2-fluoro-4-isocyanophenyl)-8,13-bis(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate (PubChem CID 160890044) has the molecular formula C57H30F3N9O6 and a molecular weight of 993.92 g/mol. Its IUPAC name is [4-[4,14-bis(4-cyano-2-fluorophenyl)-9-(2-fluoro-4-isocyanophenyl)-8,13-bis(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate.

Molecular Properties

• Compound Name: [4-[4,14-bis(4-cyano-2-fluorophenyl)-9-(2-fluoro-4-isocyanophenyl)-8,13-bis(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate
• PubChem CID: 160890044
• Molecular Formula: C57H30F3N9O6
• Molecular Weight: 993.92 g/mol
• Exact Mass: 993.23
• IUPAC Name: [4-[4,14-bis(4-cyano-2-fluorophenyl)-9-(2-fluoro-4-isocyanophenyl)-8,13-bis(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate
• SMILES: [C-]#[N+]c1ccc(-c2nc3c4c(nc(-c5ccc(C#N)cc5F)n4-c4ccc(OC(=O)C=C)cc4)c4c(nc(-c5ccc(C#N)cc5F)n4-c4ccc(OC(=O)C=C)cc4)c3n2-c2ccc(OC(=O)C=C)cc2)c(F)c1
• InChI: InChI=1S/C57H30F3N9O6/c1-5-46(70)73-37-17-11-34(12-18-37)67-52-49-53(68(35-13-19-38(20-14-35)74-47(71)6-2)55(64-49)40-23-8-31(29-61)26-43(40)58)51-54(50(52)65-56(67)41-24-9-32(30-62)27-44(41)59)69(36-15-21-39(22-16-36)75-48(72)7-3)57(66-51)42-25-10-33(63-4)28-45(42)60/h5-28H,1-3H2
• InChIKey: SODKJIMPWCSXFI-UHFFFAOYSA-N
• XLogP: 11.69
• TPSA: 184.30 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.92
LogP ≤ 5	11.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-[4,14-bis(4-cyano-2-fluorophenyl)-9-(2-fluoro-4-isocyanophenyl)-8,13-bis(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate?

The IUPAC name of [4-[4,14-bis(4-cyano-2-fluorophenyl)-9-(2-fluoro-4-isocyanophenyl)-8,13-bis(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate (CID 160890044) is [4-[4,14-bis(4-cyano-2-fluorophenyl)-9-(2-fluoro-4-isocyanophenyl)-8,13-bis(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate.

What is the SMILES notation for [4-[4,14-bis(4-cyano-2-fluorophenyl)-9-(2-fluoro-4-isocyanophenyl)-8,13-bis(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate?

The canonical SMILES for [4-[4,14-bis(4-cyano-2-fluorophenyl)-9-(2-fluoro-4-isocyanophenyl)-8,13-bis(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate is [C-]#[N+]c1ccc(-c2nc3c4c(nc(-c5ccc(C#N)cc5F)n4-c4ccc(OC(=O)C=C)cc4)c4c(nc(-c5ccc(C#N)cc5F)n4-c4ccc(OC(=O)C=C)cc4)c3n2-c2ccc(OC(=O)C=C)cc2)c(F)c1.

What is the InChIKey of [4-[4,14-bis(4-cyano-2-fluorophenyl)-9-(2-fluoro-4-isocyanophenyl)-8,13-bis(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate?

The InChIKey is SODKJIMPWCSXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H30F3N9O6/c1-5-46(70)73-37-17-11-34(12-18-37)67-52-49-53(68(35-13-19-38(20-14-35)74-47(71)6-2)55(64-49)40-23-8-31(29-61)26-43(40)58)51-54(50(52)65-56(67)41-24-9-32(30-62)27-44(41)59)69(36-15-21-39(22-16-36)75-48(72)7-3)57(66-51)42-25-10-33(63-4)28-45(42)60/h5-28H,1-3H2.

What are the key properties of [4-[4,14-bis(4-cyano-2-fluorophenyl)-9-(2-fluoro-4-isocyanophenyl)-8,13-bis(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate?

[4-[4,14-bis(4-cyano-2-fluorophenyl)-9-(2-fluoro-4-isocyanophenyl)-8,13-bis(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate has a molecular weight of 993.92 g/mol, XLogP of 11.69, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4,14-bis(4-cyano-2-fluorophenyl)-9-(2-fluoro-4-isocyanophenyl)-8,13-bis(4-prop-2-enoyloxyphenyl)-3,5,8,10,13,15-hexazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaen-3-yl]phenyl] prop-2-enoate is sourced from PubChem (CID 160890044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).