2,8,14-tris(3-fluorophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene

C36H24F3N3 — CID 58224716

IUPAC2,8,14-tris(3-fluorophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene
SMILESFc1cccc(C2c3cccc(n3)C(c3cccc(F)c3)c3cccc(n3)C(c3cccc(F)c3)c3cccc2n3)c1
InChIInChI=1S/C36H24F3N3/c37-25-10-1-7-22(19-25)34-28-13-4-15-30(40-28)35(23-8-2-11-26(38)20-23)32-17-6-18-33(42-32)36(24-9-3-12-27(39)21-24)31-16-5-14-29(34)41-31/h1-21,34-36H
InChIKeyIDUWDWGEXDFPKS-UHFFFAOYSA-N
MW555.60 g/mol
LogP8.14
Rot. Bonds3

About 2,8,14-tris(3-fluorophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene

2,8,14-tris(3-fluorophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene (PubChem CID 58224716) has the molecular formula C36H24F3N3 and a molecular weight of 555.60 g/mol. Its IUPAC name is 2,8,14-tris(3-fluorophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene.

Molecular Properties

Compound Name2,8,14-tris(3-fluorophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene
PubChem CID58224716
Molecular FormulaC36H24F3N3
Molecular Weight555.60 g/mol
Exact Mass555.19
IUPAC Name2,8,14-tris(3-fluorophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene
SMILESFc1cccc(C2c3cccc(n3)C(c3cccc(F)c3)c3cccc(n3)C(c3cccc(F)c3)c3cccc2n3)c1
InChIInChI=1S/C36H24F3N3/c37-25-10-1-7-22(19-25)34-28-13-4-15-30(40-28)35(23-8-2-11-26(38)20-23)32-17-6-18-33(42-32)36(24-9-3-12-27(39)21-24)31-16-5-14-29(34)41-31/h1-21,34-36H
InChIKeyIDUWDWGEXDFPKS-UHFFFAOYSA-N
XLogP8.14
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,8,14-tris(3-fluorophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,8,14-tris(3-fluorophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene?
The IUPAC name of 2,8,14-tris(3-fluorophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene (CID 58224716) is 2,8,14-tris(3-fluorophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene.
What is the SMILES notation for 2,8,14-tris(3-fluorophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene?
The canonical SMILES for 2,8,14-tris(3-fluorophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene is Fc1cccc(C2c3cccc(n3)C(c3cccc(F)c3)c3cccc(n3)C(c3cccc(F)c3)c3cccc2n3)c1.
What is the InChIKey of 2,8,14-tris(3-fluorophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene?
The InChIKey is IDUWDWGEXDFPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24F3N3/c37-25-10-1-7-22(19-25)34-28-13-4-15-30(40-28)35(23-8-2-11-26(38)20-23)32-17-6-18-33(42-32)36(24-9-3-12-27(39)21-24)31-16-5-14-29(34)41-31/h1-21,34-36H.
What are the key properties of 2,8,14-tris(3-fluorophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene?
2,8,14-tris(3-fluorophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene has a molecular weight of 555.60 g/mol, XLogP of 8.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,14-tris(3-fluorophenyl)-19,20,21-triazatetracyclo[13.3.1.13,7.19,13]henicosa-1(19),3(21),4,6,9(20),10,12,15,17-nonaene is sourced from PubChem (CID 58224716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).