3-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-[4-(trifluoromethyl)phenyl]phenyl]aniline

C49H30F3NO2 — CID 118428375

IUPAC3-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-[4-(trifluoromethyl)phenyl]phenyl]aniline
SMILESFC(F)(F)c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3cccc(-c4ccc5oc6ccccc6c5c4)c3)cc2)cc1
InChIInChI=1S/C49H30F3NO2/c50-49(51,52)36-22-15-31(16-23-36)32-17-24-37(25-18-32)53(38-26-19-33(20-27-38)40-11-6-12-43-41-9-1-4-14-46(41)55-48(40)43)39-8-5-7-34(29-39)35-21-28-47-44(30-35)42-10-2-3-13-45(42)54-47/h1-30H
InChIKeyZMOYJDHMTOPJGP-UHFFFAOYSA-N
MW721.78 g/mol
LogP14.98
Rot. Bonds6

About 3-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-[4-(trifluoromethyl)phenyl]phenyl]aniline

3-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-[4-(trifluoromethyl)phenyl]phenyl]aniline (PubChem CID 118428375) has the molecular formula C49H30F3NO2 and a molecular weight of 721.78 g/mol. Its IUPAC name is 3-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-[4-(trifluoromethyl)phenyl]phenyl]aniline.

Molecular Properties

Compound Name3-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-[4-(trifluoromethyl)phenyl]phenyl]aniline
PubChem CID118428375
Molecular FormulaC49H30F3NO2
Molecular Weight721.78 g/mol
Exact Mass721.22
IUPAC Name3-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-[4-(trifluoromethyl)phenyl]phenyl]aniline
SMILESFC(F)(F)c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3cccc(-c4ccc5oc6ccccc6c5c4)c3)cc2)cc1
InChIInChI=1S/C49H30F3NO2/c50-49(51,52)36-22-15-31(16-23-36)32-17-24-37(25-18-32)53(38-26-19-33(20-27-38)40-11-6-12-43-41-9-1-4-14-46(41)55-48(40)43)39-8-5-7-34(29-39)35-21-28-47-44(30-35)42-10-2-3-13-45(42)54-47/h1-30H
InChIKeyZMOYJDHMTOPJGP-UHFFFAOYSA-N
XLogP14.98
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.78
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-[4-(trifluoromethyl)phenyl]phenyl]aniline?
The IUPAC name of 3-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-[4-(trifluoromethyl)phenyl]phenyl]aniline (CID 118428375) is 3-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-[4-(trifluoromethyl)phenyl]phenyl]aniline.
What is the SMILES notation for 3-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-[4-(trifluoromethyl)phenyl]phenyl]aniline?
The canonical SMILES for 3-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-[4-(trifluoromethyl)phenyl]phenyl]aniline is FC(F)(F)c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3cccc(-c4ccc5oc6ccccc6c5c4)c3)cc2)cc1.
What is the InChIKey of 3-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-[4-(trifluoromethyl)phenyl]phenyl]aniline?
The InChIKey is ZMOYJDHMTOPJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30F3NO2/c50-49(51,52)36-22-15-31(16-23-36)32-17-24-37(25-18-32)53(38-26-19-33(20-27-38)40-11-6-12-43-41-9-1-4-14-46(41)55-48(40)43)39-8-5-7-34(29-39)35-21-28-47-44(30-35)42-10-2-3-13-45(42)54-47/h1-30H.
What are the key properties of 3-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-[4-(trifluoromethyl)phenyl]phenyl]aniline?
3-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-[4-(trifluoromethyl)phenyl]phenyl]aniline has a molecular weight of 721.78 g/mol, XLogP of 14.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzofuran-2-yl-N-(4-dibenzofuran-4-ylphenyl)-N-[4-[4-(trifluoromethyl)phenyl]phenyl]aniline is sourced from PubChem (CID 118428375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).