7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzofuro[2,3-b]carbazole

C46H25F3N4O2 — CID 155160128

IUPAC7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzofuro[2,3-b]carbazole
SMILESFC(F)(F)c1cc(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)c2c(oc3ccccc32)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C46H25F3N4O2/c47-46(48,49)33-24-36(53-34-20-10-7-17-28(34)31-23-32-29-18-8-11-21-37(29)54-39(32)25-35(31)53)40-30-19-9-12-22-38(30)55-42(40)41(33)45-51-43(26-13-3-1-4-14-26)50-44(52-45)27-15-5-2-6-16-27/h1-25H
InChIKeyHQEVFWLGCGHJKH-UHFFFAOYSA-N
MW722.73 g/mol
LogP12.79
Rot. Bonds4

About 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzofuro[2,3-b]carbazole

7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzofuro[2,3-b]carbazole (PubChem CID 155160128) has the molecular formula C46H25F3N4O2 and a molecular weight of 722.73 g/mol. Its IUPAC name is 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzofuro[2,3-b]carbazole.

Molecular Properties

Compound Name7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzofuro[2,3-b]carbazole
PubChem CID155160128
Molecular FormulaC46H25F3N4O2
Molecular Weight722.73 g/mol
Exact Mass722.19
IUPAC Name7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzofuro[2,3-b]carbazole
SMILESFC(F)(F)c1cc(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)c2c(oc3ccccc32)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C46H25F3N4O2/c47-46(48,49)33-24-36(53-34-20-10-7-17-28(34)31-23-32-29-18-8-11-21-37(29)54-39(32)25-35(31)53)40-30-19-9-12-22-38(30)55-42(40)41(33)45-51-43(26-13-3-1-4-14-26)50-44(52-45)27-15-5-2-6-16-27/h1-25H
InChIKeyHQEVFWLGCGHJKH-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 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzofuro[2,3-b]carbazole?
The IUPAC name of 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzofuro[2,3-b]carbazole (CID 155160128) is 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzofuro[2,3-b]carbazole.
What is the SMILES notation for 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzofuro[2,3-b]carbazole?
The canonical SMILES for 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzofuro[2,3-b]carbazole is FC(F)(F)c1cc(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)c2c(oc3ccccc32)c1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzofuro[2,3-b]carbazole?
The InChIKey is HQEVFWLGCGHJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25F3N4O2/c47-46(48,49)33-24-36(53-34-20-10-7-17-28(34)31-23-32-29-18-8-11-21-37(29)54-39(32)25-35(31)53)40-30-19-9-12-22-38(30)55-42(40)41(33)45-51-43(26-13-3-1-4-14-26)50-44(52-45)27-15-5-2-6-16-27/h1-25H.
What are the key properties of 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzofuro[2,3-b]carbazole?
7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzofuro[2,3-b]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 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(trifluoromethyl)dibenzofuran-1-yl]-[1]benzofuro[2,3-b]carbazole is sourced from PubChem (CID 155160128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).