2,8,14-trifluoro-2,8,14-triphenyl-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 58224748

IUPAC2,8,14-trifluoro-2,8,14-triphenyl-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
SMILESFC1(c2ccccc2)c2cccc(n2)C(F)(c2ccccc2)c2cccc(n2)C(F)(c2ccccc2)c2cccc1n2
InChIInChI=1S/C36H24F3N3/c37-34(25-13-4-1-5-14-25)28-19-10-21-30(40-28)35(38,26-15-6-2-7-16-26)32-23-12-24-33(42-32)36(39,27-17-8-3-9-18-27)31-22-11-20-29(34)41-31/h1-24H
InChIKeyDQXLGWNHGDRPQH-UHFFFAOYSA-N
MW555.60 g/mol
LogP7.97
Rot. Bonds3

About 2,8,14-trifluoro-2,8,14-triphenyl-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-trifluoro-2,8,14-triphenyl-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 58224748) has the molecular formula C36H24F3N3 and a molecular weight of 555.60 g/mol. Its IUPAC name is 2,8,14-trifluoro-2,8,14-triphenyl-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-trifluoro-2,8,14-triphenyl-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 CID58224748
Molecular FormulaC36H24F3N3
Molecular Weight555.60 g/mol
Exact Mass555.19
IUPAC Name2,8,14-trifluoro-2,8,14-triphenyl-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
SMILESFC1(c2ccccc2)c2cccc(n2)C(F)(c2ccccc2)c2cccc(n2)C(F)(c2ccccc2)c2cccc1n2
InChIInChI=1S/C36H24F3N3/c37-34(25-13-4-1-5-14-25)28-19-10-21-30(40-28)35(38,26-15-6-2-7-16-26)32-23-12-24-33(42-32)36(39,27-17-8-3-9-18-27)31-22-11-20-29(34)41-31/h1-24H
InChIKeyDQXLGWNHGDRPQH-UHFFFAOYSA-N
XLogP7.97
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 ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,8,14-trifluoro-2,8,14-triphenyl-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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Frequently Asked Questions

What is the IUPAC name of 2,8,14-trifluoro-2,8,14-triphenyl-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-trifluoro-2,8,14-triphenyl-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 58224748) is 2,8,14-trifluoro-2,8,14-triphenyl-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-trifluoro-2,8,14-triphenyl-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-trifluoro-2,8,14-triphenyl-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 FC1(c2ccccc2)c2cccc(n2)C(F)(c2ccccc2)c2cccc(n2)C(F)(c2ccccc2)c2cccc1n2.
What is the InChIKey of 2,8,14-trifluoro-2,8,14-triphenyl-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 DQXLGWNHGDRPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24F3N3/c37-34(25-13-4-1-5-14-25)28-19-10-21-30(40-28)35(38,26-15-6-2-7-16-26)32-23-12-24-33(42-32)36(39,27-17-8-3-9-18-27)31-22-11-20-29(34)41-31/h1-24H.
What are the key properties of 2,8,14-trifluoro-2,8,14-triphenyl-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-trifluoro-2,8,14-triphenyl-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 7.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,14-trifluoro-2,8,14-triphenyl-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 58224748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).