8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)-[1]benzofuro[3,2-b]pyridine

C34H20F3N3O — CID 90352522

IUPAC8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)-[1]benzofuro[3,2-b]pyridine
SMILESFC(F)(F)c1cnc2c(c1)oc1ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc12
InChIInChI=1S/C34H20F3N3O/c35-34(36,37)26-18-31-32(38-20-26)27-17-25(15-16-30(27)41-31)21-11-13-23(14-12-21)29-19-28(22-7-3-1-4-8-22)39-33(40-29)24-9-5-2-6-10-24/h1-20H
InChIKeyXLLOHGUEBSZBAN-UHFFFAOYSA-N
MW543.55 g/mol
LogP9.46
Rot. Bonds4

About 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)-[1]benzofuro[3,2-b]pyridine

8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)-[1]benzofuro[3,2-b]pyridine (PubChem CID 90352522) has the molecular formula C34H20F3N3O and a molecular weight of 543.55 g/mol. Its IUPAC name is 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)-[1]benzofuro[3,2-b]pyridine
PubChem CID90352522
Molecular FormulaC34H20F3N3O
Molecular Weight543.55 g/mol
Exact Mass543.16
IUPAC Name8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)-[1]benzofuro[3,2-b]pyridine
SMILESFC(F)(F)c1cnc2c(c1)oc1ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc12
InChIInChI=1S/C34H20F3N3O/c35-34(36,37)26-18-31-32(38-20-26)27-17-25(15-16-30(27)41-31)21-11-13-23(14-12-21)29-19-28(22-7-3-1-4-8-22)39-33(40-29)24-9-5-2-6-10-24/h1-20H
InChIKeyXLLOHGUEBSZBAN-UHFFFAOYSA-N
XLogP9.46
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)-[1]benzofuro[3,2-b]pyridine (CID 90352522) is 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)-[1]benzofuro[3,2-b]pyridine is FC(F)(F)c1cnc2c(c1)oc1ccc(-c3ccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)cc12.
What is the InChIKey of 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)-[1]benzofuro[3,2-b]pyridine?
The InChIKey is XLLOHGUEBSZBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20F3N3O/c35-34(36,37)26-18-31-32(38-20-26)27-17-25(15-16-30(27)41-31)21-11-13-23(14-12-21)29-19-28(22-7-3-1-4-8-22)39-33(40-29)24-9-5-2-6-10-24/h1-20H.
What are the key properties of 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)-[1]benzofuro[3,2-b]pyridine?
8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)-[1]benzofuro[3,2-b]pyridine has a molecular weight of 543.55 g/mol, XLogP of 9.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 90352522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).