4-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline

C55H33N3OS — CID 159299055

IUPAC4-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4nc5c(-c6cccc(-c7cccc8c7sc7ccccc78)c6)cccc5c5c4oc4ccccc45)c3)n2)cc1
InChIInChI=1S/C55H33N3OS/c1-3-15-34(16-4-1)46-33-47(35-17-5-2-6-18-35)57-55(56-46)39-22-12-21-38(32-39)51-53-50(44-24-7-9-29-48(44)59-53)45-28-13-25-40(52(45)58-51)36-19-11-20-37(31-36)41-26-14-27-43-42-23-8-10-30-49(42)60-54(41)43/h1-33H
InChIKeyODPOTMODMOISJP-UHFFFAOYSA-N
MW783.96 g/mol
LogP15.29
Rot. Bonds6

About 4-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline

4-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline (PubChem CID 159299055) has the molecular formula C55H33N3OS and a molecular weight of 783.96 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline.

Molecular Properties

Compound Name4-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline
PubChem CID159299055
Molecular FormulaC55H33N3OS
Molecular Weight783.96 g/mol
Exact Mass783.23
IUPAC Name4-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4nc5c(-c6cccc(-c7cccc8c7sc7ccccc78)c6)cccc5c5c4oc4ccccc45)c3)n2)cc1
InChIInChI=1S/C55H33N3OS/c1-3-15-34(16-4-1)46-33-47(35-17-5-2-6-18-35)57-55(56-46)39-22-12-21-38(32-39)51-53-50(44-24-7-9-29-48(44)59-53)45-28-13-25-40(52(45)58-51)36-19-11-20-37(31-36)41-26-14-27-43-42-23-8-10-30-49(42)60-54(41)43/h1-33H
InChIKeyODPOTMODMOISJP-UHFFFAOYSA-N
XLogP15.29
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.96
LogP ≤ 515.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzofuro[2,3-c]quinoline
CID 148953478
6-[4-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1-phenyl-[1]benzofuro[2,3-c]quinoline
CID 158269231
4-[9-[4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[9-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[9-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 159827583
6-[3-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-c]quinoline
CID 163862340
4-[3-(2-dibenzofuran-4-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine
CID 171582779
2-dibenzothiophen-1-yl-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline
CID 159546737
6-[3-[2-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline
CID 155019142
4-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]-6-naphthalen-2-yl-[1]benzofuro[2,3-c]quinoline
CID 162455079
6-[4-[6-(3-dibenzofuran-4-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]-4-phenyl-[1]benzofuro[2,3-c]quinoline
CID 157187607
4-[3-(4-dibenzofuran-2-ylphenyl)-5-dibenzothiophen-4-ylphenyl]-2,6-diphenylpyrimidine
CID 171584514
2-(4-dibenzofuran-4-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)-6-phenyl-1,3,5-triazine
CID 130288940
4-(3-dibenzothiophen-4-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzo[k]phenanthridine
CID 155249580

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline?
The IUPAC name of 4-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline (CID 159299055) is 4-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline.
What is the SMILES notation for 4-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline?
The canonical SMILES for 4-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4nc5c(-c6cccc(-c7cccc8c7sc7ccccc78)c6)cccc5c5c4oc4ccccc45)c3)n2)cc1.
What is the InChIKey of 4-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline?
The InChIKey is ODPOTMODMOISJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3OS/c1-3-15-34(16-4-1)46-33-47(35-17-5-2-6-18-35)57-55(56-46)39-22-12-21-38(32-39)51-53-50(44-24-7-9-29-48(44)59-53)45-28-13-25-40(52(45)58-51)36-19-11-20-37(31-36)41-26-14-27-43-42-23-8-10-30-49(42)60-54(41)43/h1-33H.
What are the key properties of 4-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline?
4-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline has a molecular weight of 783.96 g/mol, XLogP of 15.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-dibenzothiophen-4-ylphenyl)-6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzofuro[2,3-c]quinoline is sourced from PubChem (CID 159299055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).