[4-[4,9,14-tris(4-cyano-2,6-difluorophenyl)-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

C57H27F6N9O6 — CID 126594120

IUPAC[4-[4,9,14-tris(4-cyano-2,6-difluorophenyl)-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
SMILESC=CC(=O)Oc1ccc(-n2c(-c3c(F)cc(C#N)cc3F)nc3c2c2nc(-c4c(F)cc(C#N)cc4F)n(-c4ccc(OC(=O)C=C)cc4)c2c2nc(-c4c(F)cc(C#N)cc4F)n(-c4ccc(OC(=O)C=C)cc4)c32)cc1
InChIInChI=1S/C57H27F6N9O6/c1-4-43(73)76-34-13-7-31(8-14-34)70-52-49(67-55(70)46-37(58)19-28(25-64)20-38(46)59)53-51(69-57(48-41(62)23-30(27-66)24-42(48)63)71(53)32-9-15-35(16-10-32)77-44(74)5-2)54-50(52)68-56(47-39(60)21-29(26-65)22-40(47)61)72(54)33-11-17-36(18-12-33)78-45(75)6-3/h4-24H,1-3H2
InChIKeyHZNLMMAOHPFRRE-UHFFFAOYSA-N
MW1047.89 g/mol
LogP11.43
Rot. Bonds12

About [4-[4,9,14-tris(4-cyano-2,6-difluorophenyl)-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-[4,9,14-tris(4-cyano-2,6-difluorophenyl)-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 126594120) has the molecular formula C57H27F6N9O6 and a molecular weight of 1047.89 g/mol. Its IUPAC name is [4-[4,9,14-tris(4-cyano-2,6-difluorophenyl)-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-[4,9,14-tris(4-cyano-2,6-difluorophenyl)-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 CID126594120
Molecular FormulaC57H27F6N9O6
Molecular Weight1047.89 g/mol
Exact Mass1047.20
IUPAC Name[4-[4,9,14-tris(4-cyano-2,6-difluorophenyl)-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
SMILESC=CC(=O)Oc1ccc(-n2c(-c3c(F)cc(C#N)cc3F)nc3c2c2nc(-c4c(F)cc(C#N)cc4F)n(-c4ccc(OC(=O)C=C)cc4)c2c2nc(-c4c(F)cc(C#N)cc4F)n(-c4ccc(OC(=O)C=C)cc4)c32)cc1
InChIInChI=1S/C57H27F6N9O6/c1-4-43(73)76-34-13-7-31(8-14-34)70-52-49(67-55(70)46-37(58)19-28(25-64)20-38(46)59)53-51(69-57(48-41(62)23-30(27-66)24-42(48)63)71(53)32-9-15-35(16-10-32)77-44(74)5-2)54-50(52)68-56(47-39(60)21-29(26-65)22-40(47)61)72(54)33-11-17-36(18-12-33)78-45(75)6-3/h4-24H,1-3H2
InChIKeyHZNLMMAOHPFRRE-UHFFFAOYSA-N
XLogP11.43
TPSA203.73 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.89
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [4-[4,9,14-tris(4-cyano-2,6-difluorophenyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4,9,14-tris(4-cyano-2,6-difluorophenyl)-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-[4,9,14-tris(4-cyano-2,6-difluorophenyl)-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 126594120) is [4-[4,9,14-tris(4-cyano-2,6-difluorophenyl)-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-[4,9,14-tris(4-cyano-2,6-difluorophenyl)-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-[4,9,14-tris(4-cyano-2,6-difluorophenyl)-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=CC(=O)Oc1ccc(-n2c(-c3c(F)cc(C#N)cc3F)nc3c2c2nc(-c4c(F)cc(C#N)cc4F)n(-c4ccc(OC(=O)C=C)cc4)c2c2nc(-c4c(F)cc(C#N)cc4F)n(-c4ccc(OC(=O)C=C)cc4)c32)cc1.
What is the InChIKey of [4-[4,9,14-tris(4-cyano-2,6-difluorophenyl)-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 HZNLMMAOHPFRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H27F6N9O6/c1-4-43(73)76-34-13-7-31(8-14-34)70-52-49(67-55(70)46-37(58)19-28(25-64)20-38(46)59)53-51(69-57(48-41(62)23-30(27-66)24-42(48)63)71(53)32-9-15-35(16-10-32)77-44(74)5-2)54-50(52)68-56(47-39(60)21-29(26-65)22-40(47)61)72(54)33-11-17-36(18-12-33)78-45(75)6-3/h4-24H,1-3H2.
What are the key properties of [4-[4,9,14-tris(4-cyano-2,6-difluorophenyl)-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-[4,9,14-tris(4-cyano-2,6-difluorophenyl)-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 1047.89 g/mol, XLogP of 11.43, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,9,14-tris(4-cyano-2,6-difluorophenyl)-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 126594120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).