12-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzofuro[2,3-a]carbazole

C46H25F3N4O2 — CID 155159946

IUPAC12-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzofuro[2,3-a]carbazole
SMILESFC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(oc3ccccc32)c1-n1c2ccccc2c2ccc3c4ccccc4oc3c21
InChIInChI=1S/C46H25F3N4O2/c47-46(48,49)34-25-33(45-51-43(26-13-3-1-4-14-26)50-44(52-45)27-15-5-2-6-16-27)38-32-19-9-12-22-37(32)55-42(38)40(34)53-35-20-10-7-17-28(35)30-23-24-31-29-18-8-11-21-36(29)54-41(31)39(30)53/h1-25H
InChIKeyTWUQHRUMMOBXSY-UHFFFAOYSA-N
MW722.73 g/mol
LogP12.79
Rot. Bonds4

About 12-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzofuro[2,3-a]carbazole

12-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 155159946) has the molecular formula C46H25F3N4O2 and a molecular weight of 722.73 g/mol. Its IUPAC name is 12-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzofuro[2,3-a]carbazole
PubChem CID155159946
Molecular FormulaC46H25F3N4O2
Molecular Weight722.73 g/mol
Exact Mass722.19
IUPAC Name12-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzofuro[2,3-a]carbazole
SMILESFC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(oc3ccccc32)c1-n1c2ccccc2c2ccc3c4ccccc4oc3c21
InChIInChI=1S/C46H25F3N4O2/c47-46(48,49)34-25-33(45-51-43(26-13-3-1-4-14-26)50-44(52-45)27-15-5-2-6-16-27)38-32-19-9-12-22-37(32)55-42(38)40(34)53-35-20-10-7-17-28(35)30-23-24-31-29-18-8-11-21-36(29)54-41(31)39(30)53/h1-25H
InChIKeyTWUQHRUMMOBXSY-UHFFFAOYSA-N
XLogP12.79
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.73
LogP ≤ 512.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzofuro[2,3-a]carbazole (CID 155159946) is 12-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzofuro[2,3-a]carbazole is FC(F)(F)c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2c(oc3ccccc32)c1-n1c2ccccc2c2ccc3c4ccccc4oc3c21.
What is the InChIKey of 12-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzofuro[2,3-a]carbazole?
The InChIKey is TWUQHRUMMOBXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25F3N4O2/c47-46(48,49)34-25-33(45-51-43(26-13-3-1-4-14-26)50-44(52-45)27-15-5-2-6-16-27)38-32-19-9-12-22-37(32)55-42(38)40(34)53-35-20-10-7-17-28(35)30-23-24-31-29-18-8-11-21-36(29)54-41(31)39(30)53/h1-25H.
What are the key properties of 12-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzofuro[2,3-a]carbazole?
12-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 722.73 g/mol, XLogP of 12.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-4-yl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 155159946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).