(14E)-14-[1-benzofuran-4-yl(1-benzofuran-7-yl)methylidene]-5-fluoro-19-phenyl-8,11,13,15,17,20-hexazaheptacyclo[13.10.1.12,6.07,12.016,21.022,26.013,27]heptacosa-1(26),2(27),3,5,7,9,11,16,18,20,22,24-dodecaene

C44H23FN6O2 — CID 160767282

IUPAC(14E)-14-[1-benzofuran-4-yl(1-benzofuran-7-yl)methylidene]-5-fluoro-19-phenyl-8,11,13,15,17,20-hexazaheptacyclo[13.10.1.12,6.07,12.016,21.022,26.013,27]heptacosa-1(26),2(27),3,5,7,9,11,16,18,20,22,24-dodecaene
SMILESFc1ccc2c3cccc4c5nc(-c6ccccc6)cnc5n(/c(=C(/c5cccc6occc56)c5cccc6ccoc56)n5c6nccnc6c1c25)c34
InChIInChI=1S/C44H23FN6O2/c45-32-16-15-29-28-11-5-13-31-37-42(48-23-33(49-37)24-7-2-1-3-8-24)50(39(28)31)44(51-40(29)36(32)38-43(51)47-20-19-46-38)35(27-10-6-14-34-26(27)18-22-52-34)30-12-4-9-25-17-21-53-41(25)30/h1-23H/b44-35+
InChIKeyQWKPADCSHKMHDX-HJZXASKDSA-N
MW686.71 g/mol
LogP9.65
Rot. Bonds3

About (14E)-14-[1-benzofuran-4-yl(1-benzofuran-7-yl)methylidene]-5-fluoro-19-phenyl-8,11,13,15,17,20-hexazaheptacyclo[13.10.1.12,6.07,12.016,21.022,26.013,27]heptacosa-1(26),2(27),3,5,7,9,11,16,18,20,22,24-dodecaene

(14E)-14-[1-benzofuran-4-yl(1-benzofuran-7-yl)methylidene]-5-fluoro-19-phenyl-8,11,13,15,17,20-hexazaheptacyclo[13.10.1.12,6.07,12.016,21.022,26.013,27]heptacosa-1(26),2(27),3,5,7,9,11,16,18,20,22,24-dodecaene (PubChem CID 160767282) has the molecular formula C44H23FN6O2 and a molecular weight of 686.71 g/mol. Its IUPAC name is (14E)-14-[1-benzofuran-4-yl(1-benzofuran-7-yl)methylidene]-5-fluoro-19-phenyl-8,11,13,15,17,20-hexazaheptacyclo[13.10.1.12,6.07,12.016,21.022,26.013,27]heptacosa-1(26),2(27),3,5,7,9,11,16,18,20,22,24-dodecaene.

Molecular Properties

Compound Name(14E)-14-[1-benzofuran-4-yl(1-benzofuran-7-yl)methylidene]-5-fluoro-19-phenyl-8,11,13,15,17,20-hexazaheptacyclo[13.10.1.12,6.07,12.016,21.022,26.013,27]heptacosa-1(26),2(27),3,5,7,9,11,16,18,20,22,24-dodecaene
PubChem CID160767282
Molecular FormulaC44H23FN6O2
Molecular Weight686.71 g/mol
Exact Mass686.19
IUPAC Name(14E)-14-[1-benzofuran-4-yl(1-benzofuran-7-yl)methylidene]-5-fluoro-19-phenyl-8,11,13,15,17,20-hexazaheptacyclo[13.10.1.12,6.07,12.016,21.022,26.013,27]heptacosa-1(26),2(27),3,5,7,9,11,16,18,20,22,24-dodecaene
SMILESFc1ccc2c3cccc4c5nc(-c6ccccc6)cnc5n(/c(=C(/c5cccc6occc56)c5cccc6ccoc56)n5c6nccnc6c1c25)c34
InChIInChI=1S/C44H23FN6O2/c45-32-16-15-29-28-11-5-13-31-37-42(48-23-33(49-37)24-7-2-1-3-8-24)50(39(28)31)44(51-40(29)36(32)38-43(51)47-20-19-46-38)35(27-10-6-14-34-26(27)18-22-52-34)30-12-4-9-25-17-21-53-41(25)30/h1-23H/b44-35+
InChIKeyQWKPADCSHKMHDX-HJZXASKDSA-N
XLogP9.65
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.71
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (14E)-14-[1-benzofuran-4-yl(1-benzofuran-7-yl)methylidene]-5-fluoro-19-phenyl-8,11,13,15,17,20-hexazaheptacyclo[13.10.1.12,6.07,12.016,21.022,26.013,27]heptacosa-1(26),2(27),3,5,7,9,11,16,18,20,22,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14E)-14-[1-benzofuran-4-yl(1-benzofuran-7-yl)methylidene]-5-fluoro-19-phenyl-8,11,13,15,17,20-hexazaheptacyclo[13.10.1.12,6.07,12.016,21.022,26.013,27]heptacosa-1(26),2(27),3,5,7,9,11,16,18,20,22,24-dodecaene?
The IUPAC name of (14E)-14-[1-benzofuran-4-yl(1-benzofuran-7-yl)methylidene]-5-fluoro-19-phenyl-8,11,13,15,17,20-hexazaheptacyclo[13.10.1.12,6.07,12.016,21.022,26.013,27]heptacosa-1(26),2(27),3,5,7,9,11,16,18,20,22,24-dodecaene (CID 160767282) is (14E)-14-[1-benzofuran-4-yl(1-benzofuran-7-yl)methylidene]-5-fluoro-19-phenyl-8,11,13,15,17,20-hexazaheptacyclo[13.10.1.12,6.07,12.016,21.022,26.013,27]heptacosa-1(26),2(27),3,5,7,9,11,16,18,20,22,24-dodecaene.
What is the SMILES notation for (14E)-14-[1-benzofuran-4-yl(1-benzofuran-7-yl)methylidene]-5-fluoro-19-phenyl-8,11,13,15,17,20-hexazaheptacyclo[13.10.1.12,6.07,12.016,21.022,26.013,27]heptacosa-1(26),2(27),3,5,7,9,11,16,18,20,22,24-dodecaene?
The canonical SMILES for (14E)-14-[1-benzofuran-4-yl(1-benzofuran-7-yl)methylidene]-5-fluoro-19-phenyl-8,11,13,15,17,20-hexazaheptacyclo[13.10.1.12,6.07,12.016,21.022,26.013,27]heptacosa-1(26),2(27),3,5,7,9,11,16,18,20,22,24-dodecaene is Fc1ccc2c3cccc4c5nc(-c6ccccc6)cnc5n(/c(=C(/c5cccc6occc56)c5cccc6ccoc56)n5c6nccnc6c1c25)c34.
What is the InChIKey of (14E)-14-[1-benzofuran-4-yl(1-benzofuran-7-yl)methylidene]-5-fluoro-19-phenyl-8,11,13,15,17,20-hexazaheptacyclo[13.10.1.12,6.07,12.016,21.022,26.013,27]heptacosa-1(26),2(27),3,5,7,9,11,16,18,20,22,24-dodecaene?
The InChIKey is QWKPADCSHKMHDX-HJZXASKDSA-N. The full InChI is InChI=1S/C44H23FN6O2/c45-32-16-15-29-28-11-5-13-31-37-42(48-23-33(49-37)24-7-2-1-3-8-24)50(39(28)31)44(51-40(29)36(32)38-43(51)47-20-19-46-38)35(27-10-6-14-34-26(27)18-22-52-34)30-12-4-9-25-17-21-53-41(25)30/h1-23H/b44-35+.
What are the key properties of (14E)-14-[1-benzofuran-4-yl(1-benzofuran-7-yl)methylidene]-5-fluoro-19-phenyl-8,11,13,15,17,20-hexazaheptacyclo[13.10.1.12,6.07,12.016,21.022,26.013,27]heptacosa-1(26),2(27),3,5,7,9,11,16,18,20,22,24-dodecaene?
(14E)-14-[1-benzofuran-4-yl(1-benzofuran-7-yl)methylidene]-5-fluoro-19-phenyl-8,11,13,15,17,20-hexazaheptacyclo[13.10.1.12,6.07,12.016,21.022,26.013,27]heptacosa-1(26),2(27),3,5,7,9,11,16,18,20,22,24-dodecaene has a molecular weight of 686.71 g/mol, XLogP of 9.65, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14E)-14-[1-benzofuran-4-yl(1-benzofuran-7-yl)methylidene]-5-fluoro-19-phenyl-8,11,13,15,17,20-hexazaheptacyclo[13.10.1.12,6.07,12.016,21.022,26.013,27]heptacosa-1(26),2(27),3,5,7,9,11,16,18,20,22,24-dodecaene is sourced from PubChem (CID 160767282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).