5-(1-benzofuran-7-yl)-23-(2,6-diphenyl-4-pyridinyl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene

C56H33F3N2O — CID 121340750

IUPAC5-(1-benzofuran-7-yl)-23-(2,6-diphenyl-4-pyridinyl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)c2cc4c5ccccc5c5cc(-c6cccc7ccoc67)ccc5c4cc2n3-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)cc1
InChIInChI=1S/C56H33F3N2O/c57-56(58,59)40-22-18-34(19-23-40)38-21-25-53-49(28-38)50-32-47-44-16-8-7-15-43(44)46-29-39(42-17-9-14-37-26-27-62-55(37)42)20-24-45(46)48(47)33-54(50)61(53)41-30-51(35-10-3-1-4-11-35)60-52(31-41)36-12-5-2-6-13-36/h1-33H
InChIKeyHQJXDXAGKPUVBD-UHFFFAOYSA-N
MW806.89 g/mol
LogP16.07
Rot. Bonds5

About 5-(1-benzofuran-7-yl)-23-(2,6-diphenyl-4-pyridinyl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene

5-(1-benzofuran-7-yl)-23-(2,6-diphenyl-4-pyridinyl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene (PubChem CID 121340750) has the molecular formula C56H33F3N2O and a molecular weight of 806.89 g/mol. Its IUPAC name is 5-(1-benzofuran-7-yl)-23-(2,6-diphenyl-4-pyridinyl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene.

Molecular Properties

Compound Name5-(1-benzofuran-7-yl)-23-(2,6-diphenyl-4-pyridinyl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
PubChem CID121340750
Molecular FormulaC56H33F3N2O
Molecular Weight806.89 g/mol
Exact Mass806.25
IUPAC Name5-(1-benzofuran-7-yl)-23-(2,6-diphenyl-4-pyridinyl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene
SMILESFC(F)(F)c1ccc(-c2ccc3c(c2)c2cc4c5ccccc5c5cc(-c6cccc7ccoc67)ccc5c4cc2n3-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)cc1
InChIInChI=1S/C56H33F3N2O/c57-56(58,59)40-22-18-34(19-23-40)38-21-25-53-49(28-38)50-32-47-44-16-8-7-15-43(44)46-29-39(42-17-9-14-37-26-27-62-55(37)42)20-24-45(46)48(47)33-54(50)61(53)41-30-51(35-10-3-1-4-11-35)60-52(31-41)36-12-5-2-6-13-36/h1-33H
InChIKeyHQJXDXAGKPUVBD-UHFFFAOYSA-N
XLogP16.07
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.89
LogP ≤ 516.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-(1-benzofuran-7-yl)-23-(2,6-diphenyl-4-pyridinyl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(1-benzofuran-7-yl)-23-(2,6-diphenyl-4-pyridinyl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
The IUPAC name of 5-(1-benzofuran-7-yl)-23-(2,6-diphenyl-4-pyridinyl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene (CID 121340750) is 5-(1-benzofuran-7-yl)-23-(2,6-diphenyl-4-pyridinyl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene.
What is the SMILES notation for 5-(1-benzofuran-7-yl)-23-(2,6-diphenyl-4-pyridinyl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
The canonical SMILES for 5-(1-benzofuran-7-yl)-23-(2,6-diphenyl-4-pyridinyl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene is FC(F)(F)c1ccc(-c2ccc3c(c2)c2cc4c5ccccc5c5cc(-c6cccc7ccoc67)ccc5c4cc2n3-c2cc(-c3ccccc3)nc(-c3ccccc3)c2)cc1.
What is the InChIKey of 5-(1-benzofuran-7-yl)-23-(2,6-diphenyl-4-pyridinyl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
The InChIKey is HQJXDXAGKPUVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33F3N2O/c57-56(58,59)40-22-18-34(19-23-40)38-21-25-53-49(28-38)50-32-47-44-16-8-7-15-43(44)46-29-39(42-17-9-14-37-26-27-62-55(37)42)20-24-45(46)48(47)33-54(50)61(53)41-30-51(35-10-3-1-4-11-35)60-52(31-41)36-12-5-2-6-13-36/h1-33H.
What are the key properties of 5-(1-benzofuran-7-yl)-23-(2,6-diphenyl-4-pyridinyl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene?
5-(1-benzofuran-7-yl)-23-(2,6-diphenyl-4-pyridinyl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene has a molecular weight of 806.89 g/mol, XLogP of 16.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzofuran-7-yl)-23-(2,6-diphenyl-4-pyridinyl)-19-[4-(trifluoromethyl)phenyl]-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaene is sourced from PubChem (CID 121340750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).