4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]pyridine

C44H26N4O2 — CID 142336371

IUPAC4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]pyridine
SMILESc1ccc(-c2cc(-c3cc(-c4ccnc5c4oc4ccccc45)cc(-c4ccnc5c4oc4ccccc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C44H26N4O2/c1-3-11-27(12-4-1)36-26-37(48-44(47-36)28-13-5-2-6-14-28)31-24-29(32-19-21-45-40-34-15-7-9-17-38(34)49-42(32)40)23-30(25-31)33-20-22-46-41-35-16-8-10-18-39(35)50-43(33)41/h1-26H
InChIKeyMJYXKHSFJHESHV-UHFFFAOYSA-N
MW642.72 g/mol
LogP11.40
Rot. Bonds5

About 4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]pyridine

4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]pyridine (PubChem CID 142336371) has the molecular formula C44H26N4O2 and a molecular weight of 642.72 g/mol. Its IUPAC name is 4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]pyridine
PubChem CID142336371
Molecular FormulaC44H26N4O2
Molecular Weight642.72 g/mol
Exact Mass642.21
IUPAC Name4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]pyridine
SMILESc1ccc(-c2cc(-c3cc(-c4ccnc5c4oc4ccccc45)cc(-c4ccnc5c4oc4ccccc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C44H26N4O2/c1-3-11-27(12-4-1)36-26-37(48-44(47-36)28-13-5-2-6-14-28)31-24-29(32-19-21-45-40-34-15-7-9-17-38(34)49-42(32)40)23-30(25-31)33-20-22-46-41-35-16-8-10-18-39(35)50-43(33)41/h1-26H
InChIKeyMJYXKHSFJHESHV-UHFFFAOYSA-N
XLogP11.40
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.72
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-carbazol-9-yl-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]pyridine
CID 134316067
4-[3-carbazol-9-yl-5-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-b]pyridine;4-[3-carbazol-9-yl-5-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzofuro[3,2-b]pyridine;4-[3-carbazol-9-yl-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-b]pyridine
CID 159836909
4-phenyl-[1]benzofuro[3,2-b]pyridine
CID 90139239
4-[3-naphthalen-2-yl-5-[4-phenyl-6-(3-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-b]pyridine
CID 139406317
4-[3-[4-([1]benzofuro[3,2-b]pyridin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine
CID 142336353
4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-[4-([1]benzofuro[3,2-b]pyridin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-b]pyridine
CID 142336336
4-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenyl-6-[4-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 130261958
4-[3-dibenzofuran-4-yl-5-(2-dibenzofuran-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171583012
4-[3-carbazol-9-yl-5-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]-[1]benzofuro[3,2-b]pyridine;4-[3-carbazol-9-yl-5-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]pyridine;4-[3-carbazol-9-yl-5-[4-phenyl-6-(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-b]pyridine
CID 159713948
4-[3-(2-pyridin-2-ylquinazolin-4-yl)phenyl]-[1]benzofuro[3,2-b]pyridine
CID 165025501
4,8-bis([1]benzofuro[3,2-b]pyridin-4-yl)-[1]benzofuro[3,2-b]pyridine
CID 130191509
2,4-bis(3-dibenzofuran-4-yl-5-phenylphenyl)-6-phenylpyrimidine
CID 171585319

Frequently Asked Questions

What is the IUPAC name of 4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]pyridine (CID 142336371) is 4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]pyridine is c1ccc(-c2cc(-c3cc(-c4ccnc5c4oc4ccccc45)cc(-c4ccnc5c4oc4ccccc45)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]pyridine?
The InChIKey is MJYXKHSFJHESHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O2/c1-3-11-27(12-4-1)36-26-37(48-44(47-36)28-13-5-2-6-14-28)31-24-29(32-19-21-45-40-34-15-7-9-17-38(34)49-42(32)40)23-30(25-31)33-20-22-46-41-35-16-8-10-18-39(35)50-43(33)41/h1-26H.
What are the key properties of 4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]pyridine?
4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]pyridine has a molecular weight of 642.72 g/mol, XLogP of 11.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-([1]benzofuro[3,2-b]pyridin-4-yl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 142336371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).