2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine

C38H24N4O — CID 122628767

IUPAC2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4nc(-c5ccccc5)c5c(n4)oc4ccccc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C38H24N4O/c1-4-13-25(14-5-1)31-24-32(40-36(39-31)27-17-8-3-9-18-27)28-19-12-20-29(23-28)37-41-35(26-15-6-2-7-16-26)34-30-21-10-11-22-33(30)43-38(34)42-37/h1-24H
InChIKeyPJGDRTVPUYPQAX-UHFFFAOYSA-N
MW552.64 g/mol
LogP9.50
Rot. Bonds5

About 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine

2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 122628767) has the molecular formula C38H24N4O and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
PubChem CID122628767
Molecular FormulaC38H24N4O
Molecular Weight552.64 g/mol
Exact Mass552.20
IUPAC Name2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4nc(-c5ccccc5)c5c(n4)oc4ccccc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C38H24N4O/c1-4-13-25(14-5-1)31-24-32(40-36(39-31)27-17-8-3-9-18-27)28-19-12-20-29(23-28)37-41-35(26-15-6-2-7-16-26)34-30-21-10-11-22-33(30)43-38(34)42-37/h1-24H
InChIKeyPJGDRTVPUYPQAX-UHFFFAOYSA-N
XLogP9.50
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628766
2-[3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628772
2-(3-phenylphenyl)-4-[4-[4-[4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489587
4-[3-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628785
4-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine
CID 122628784
4-(4-phenylphenyl)-2-[3-[3-[4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489754
4-(3-phenylphenyl)-2-[4-[4-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-d]pyrimidine;2-(4-phenylphenyl)-4-[3-[3-[4-[2-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 161158830
4-phenyl-2-[3-[3-(4-phenylquinazolin-2-yl)phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122628828
4-phenyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 118229635
2-(4-phenylphenyl)-4-[3-[3-[3-phenyl-5-[2-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489786
2-phenyl-4-[2-[2-[3-(2-phenyl-[1]benzofuro[2,3-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 122489892
2-(4-phenylphenyl)-4-[2-[4-(4-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-2-yl]phenyl]-[1]benzofuro[2,3-d]pyrimidine;2-(3-phenylphenyl)-4-[2-[2-[2-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine;2-(3-phenylphenyl)-4-[2-[2-[2-[2-(3-phenylphenyl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]phenyl]phenyl]phenyl]-[1]benzofuro[2,3-d]pyrimidine
CID 158409214

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The IUPAC name of 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine (CID 122628767) is 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine.
What is the SMILES notation for 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The canonical SMILES for 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine is c1ccc(-c2cc(-c3cccc(-c4nc(-c5ccccc5)c5c(n4)oc4ccccc45)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
The InChIKey is PJGDRTVPUYPQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N4O/c1-4-13-25(14-5-1)31-24-32(40-36(39-31)27-17-8-3-9-18-27)28-19-12-20-29(23-28)37-41-35(26-15-6-2-7-16-26)34-30-21-10-11-22-33(30)43-38(34)42-37/h1-24H.
What are the key properties of 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine?
2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 552.64 g/mol, XLogP of 9.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-phenyl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 122628767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).