3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-[4-(trifluoromethyl)phenyl]carbazole

C46H27F3N4O — CID 123322193

IUPAC3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-[4-(trifluoromethyl)phenyl]carbazole
SMILESFC(F)(F)c1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6c5c4)ccc32)cc1
InChIInChI=1S/C46H27F3N4O/c47-46(48,49)32-20-22-33(23-21-32)53-38-16-8-7-14-34(38)36-26-30(18-24-39(36)53)31-19-25-40-37(27-31)42-35(15-9-17-41(42)54-40)45-51-43(28-10-3-1-4-11-28)50-44(52-45)29-12-5-2-6-13-29/h1-27H
InChIKeyLICKMMININWASV-UHFFFAOYSA-N
MW708.74 g/mol
LogP12.55
Rot. Bonds5

About 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-[4-(trifluoromethyl)phenyl]carbazole

3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-[4-(trifluoromethyl)phenyl]carbazole (PubChem CID 123322193) has the molecular formula C46H27F3N4O and a molecular weight of 708.74 g/mol. Its IUPAC name is 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-[4-(trifluoromethyl)phenyl]carbazole.

Molecular Properties

Compound Name3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-[4-(trifluoromethyl)phenyl]carbazole
PubChem CID123322193
Molecular FormulaC46H27F3N4O
Molecular Weight708.74 g/mol
Exact Mass708.21
IUPAC Name3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-[4-(trifluoromethyl)phenyl]carbazole
SMILESFC(F)(F)c1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6c5c4)ccc32)cc1
InChIInChI=1S/C46H27F3N4O/c47-46(48,49)32-20-22-33(23-21-32)53-38-16-8-7-14-34(38)36-26-30(18-24-39(36)53)31-19-25-40-37(27-31)42-35(15-9-17-41(42)54-40)45-51-43(28-10-3-1-4-11-28)50-44(52-45)29-12-5-2-6-13-29/h1-27H
InChIKeyLICKMMININWASV-UHFFFAOYSA-N
XLogP12.55
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.74
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-[4-(trifluoromethyl)phenyl]carbazole?
The IUPAC name of 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-[4-(trifluoromethyl)phenyl]carbazole (CID 123322193) is 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-[4-(trifluoromethyl)phenyl]carbazole.
What is the SMILES notation for 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-[4-(trifluoromethyl)phenyl]carbazole?
The canonical SMILES for 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-[4-(trifluoromethyl)phenyl]carbazole is FC(F)(F)c1ccc(-n2c3ccccc3c3cc(-c4ccc5oc6cccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)c6c5c4)ccc32)cc1.
What is the InChIKey of 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-[4-(trifluoromethyl)phenyl]carbazole?
The InChIKey is LICKMMININWASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27F3N4O/c47-46(48,49)32-20-22-33(23-21-32)53-38-16-8-7-14-34(38)36-26-30(18-24-39(36)53)31-19-25-40-37(27-31)42-35(15-9-17-41(42)54-40)45-51-43(28-10-3-1-4-11-28)50-44(52-45)29-12-5-2-6-13-29/h1-27H.
What are the key properties of 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-[4-(trifluoromethyl)phenyl]carbazole?
3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-[4-(trifluoromethyl)phenyl]carbazole has a molecular weight of 708.74 g/mol, XLogP of 12.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-[4-(trifluoromethyl)phenyl]carbazole is sourced from PubChem (CID 123322193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).