5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole

C45H27FN4O — CID 138549668

IUPAC5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole
SMILESFc1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C45H27FN4O/c46-36-20-10-7-17-31(36)35-27-30(45-48-43(28-13-3-1-4-14-28)47-44(49-45)29-15-5-2-6-16-29)23-25-38(35)50-37-21-11-8-19-34(37)41-39(50)26-24-33-32-18-9-12-22-40(32)51-42(33)41/h1-27H
InChIKeyNILJJHMOKIQCAC-UHFFFAOYSA-N
MW658.74 g/mol
LogP11.68
Rot. Bonds5

About 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole

5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 138549668) has the molecular formula C45H27FN4O and a molecular weight of 658.74 g/mol. Its IUPAC name is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole
PubChem CID138549668
Molecular FormulaC45H27FN4O
Molecular Weight658.74 g/mol
Exact Mass658.22
IUPAC Name5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole
SMILESFc1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C45H27FN4O/c46-36-20-10-7-17-31(36)35-27-30(45-48-43(28-13-3-1-4-14-28)47-44(49-45)29-15-5-2-6-16-29)23-25-38(35)50-37-21-11-8-19-34(37)41-39(50)26-24-33-32-18-9-12-22-40(32)51-42(33)41/h1-27H
InChIKeyNILJJHMOKIQCAC-UHFFFAOYSA-N
XLogP11.68
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.74
LogP ≤ 511.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole (CID 138549668) is 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole is Fc1ccccc1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21.
What is the InChIKey of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole?
The InChIKey is NILJJHMOKIQCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27FN4O/c46-36-20-10-7-17-31(36)35-27-30(45-48-43(28-13-3-1-4-14-28)47-44(49-45)29-15-5-2-6-16-29)23-25-38(35)50-37-21-11-8-19-34(37)41-39(50)26-24-33-32-18-9-12-22-40(32)51-42(33)41/h1-27H.
What are the key properties of 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole?
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 658.74 g/mol, XLogP of 11.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(2-fluorophenyl)phenyl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 138549668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).