3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline

C59H35N3O2 — CID 149194978

About 3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline

3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline (PubChem CID 149194978) has the molecular formula C59H35N3O2 and a molecular weight of 817.95 g/mol. Its IUPAC name is 3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline.

Molecular Properties

• Compound Name: 3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline
• PubChem CID: 149194978
• Molecular Formula: C59H35N3O2
• Molecular Weight: 817.95 g/mol
• Exact Mass: 817.27
• IUPAC Name: 3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline
• SMILES: c1ccc(-c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3cccc(-c4ccc5c(c4)nc(-c4cccc6ccccc46)c4oc6ccccc6c45)c3)n2)cc1
• InChI: InChI=1S/C59H35N3O2/c1-2-14-38(15-3-1)50-35-51(39-29-27-37(28-30-39)44-22-12-24-47-45-20-6-8-25-53(45)63-57(44)47)62-59(61-50)42-18-10-17-40(33-42)41-31-32-48-52(34-41)60-56(46-23-11-16-36-13-4-5-19-43(36)46)58-55(48)49-21-7-9-26-54(49)64-58/h1-35H
• InChIKey: XDOMXYCETHIKLE-UHFFFAOYSA-N
• XLogP: 15.98
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.95
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline?

The IUPAC name of 3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline (CID 149194978) is 3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline.

What is the SMILES notation for 3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline?

The canonical SMILES for 3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline is c1ccc(-c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3cccc(-c4ccc5c(c4)nc(-c4cccc6ccccc46)c4oc6ccccc6c45)c3)n2)cc1.

What is the InChIKey of 3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline?

The InChIKey is XDOMXYCETHIKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N3O2/c1-2-14-38(15-3-1)50-35-51(39-29-27-37(28-30-39)44-22-12-24-47-45-20-6-8-25-53(45)63-57(44)47)62-59(61-50)42-18-10-17-40(33-42)41-31-32-48-52(34-41)60-56(46-23-11-16-36-13-4-5-19-43(36)46)58-55(48)49-21-7-9-26-54(49)64-58/h1-35H.

What are the key properties of 3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline?

3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline has a molecular weight of 817.95 g/mol, XLogP of 15.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-naphthalen-1-yl-[1]benzofuro[2,3-c]quinoline is sourced from PubChem (CID 149194978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).