5-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-3-(9-phenylfluoren-9-yl)-[1]benzofuro[3,2-c]carbazole

C59H35N3OS — CID 118492621

IUPAC5-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-3-(9-phenylfluoren-9-yl)-[1]benzofuro[3,2-c]carbazole
SMILESc1ccc(-c2cc(-c3cccc4c3sc3ccccc34)nc(-n3c4cc(C5(c6ccccc6)c6ccccc6-c6ccccc65)ccc4c4c5oc6ccccc6c5ccc43)n2)cc1
InChIInChI=1S/C59H35N3OS/c1-3-16-36(17-4-1)49-35-50(45-25-15-24-44-42-23-10-14-29-54(42)64-57(44)45)61-58(60-49)62-51-33-32-43-41-22-9-13-28-53(41)63-56(43)55(51)46-31-30-38(34-52(46)62)59(37-18-5-2-6-19-37)47-26-11-7-20-39(47)40-21-8-12-27-48(40)59/h1-35H
InChIKeyMOBBLPUPJZULKT-UHFFFAOYSA-N
MW834.02 g/mol
LogP15.54
Rot. Bonds5

About 5-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-3-(9-phenylfluoren-9-yl)-[1]benzofuro[3,2-c]carbazole

5-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-3-(9-phenylfluoren-9-yl)-[1]benzofuro[3,2-c]carbazole (PubChem CID 118492621) has the molecular formula C59H35N3OS and a molecular weight of 834.02 g/mol. Its IUPAC name is 5-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-3-(9-phenylfluoren-9-yl)-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name5-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-3-(9-phenylfluoren-9-yl)-[1]benzofuro[3,2-c]carbazole
PubChem CID118492621
Molecular FormulaC59H35N3OS
Molecular Weight834.02 g/mol
Exact Mass833.25
IUPAC Name5-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-3-(9-phenylfluoren-9-yl)-[1]benzofuro[3,2-c]carbazole
SMILESc1ccc(-c2cc(-c3cccc4c3sc3ccccc34)nc(-n3c4cc(C5(c6ccccc6)c6ccccc6-c6ccccc65)ccc4c4c5oc6ccccc6c5ccc43)n2)cc1
InChIInChI=1S/C59H35N3OS/c1-3-16-36(17-4-1)49-35-50(45-25-15-24-44-42-23-10-14-29-54(42)64-57(44)45)61-58(60-49)62-51-33-32-43-41-22-9-13-28-53(41)63-56(43)55(51)46-31-30-38(34-52(46)62)59(37-18-5-2-6-19-37)47-26-11-7-20-39(47)40-21-8-12-27-48(40)59/h1-35H
InChIKeyMOBBLPUPJZULKT-UHFFFAOYSA-N
XLogP15.54
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.02
LogP ≤ 515.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-3-(9-phenylfluoren-9-yl)-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 5-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-3-(9-phenylfluoren-9-yl)-[1]benzofuro[3,2-c]carbazole (CID 118492621) is 5-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-3-(9-phenylfluoren-9-yl)-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 5-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-3-(9-phenylfluoren-9-yl)-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 5-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-3-(9-phenylfluoren-9-yl)-[1]benzofuro[3,2-c]carbazole is c1ccc(-c2cc(-c3cccc4c3sc3ccccc34)nc(-n3c4cc(C5(c6ccccc6)c6ccccc6-c6ccccc65)ccc4c4c5oc6ccccc6c5ccc43)n2)cc1.
What is the InChIKey of 5-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-3-(9-phenylfluoren-9-yl)-[1]benzofuro[3,2-c]carbazole?
The InChIKey is MOBBLPUPJZULKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N3OS/c1-3-16-36(17-4-1)49-35-50(45-25-15-24-44-42-23-10-14-29-54(42)64-57(44)45)61-58(60-49)62-51-33-32-43-41-22-9-13-28-53(41)63-56(43)55(51)46-31-30-38(34-52(46)62)59(37-18-5-2-6-19-37)47-26-11-7-20-39(47)40-21-8-12-27-48(40)59/h1-35H.
What are the key properties of 5-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-3-(9-phenylfluoren-9-yl)-[1]benzofuro[3,2-c]carbazole?
5-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-3-(9-phenylfluoren-9-yl)-[1]benzofuro[3,2-c]carbazole has a molecular weight of 834.02 g/mol, XLogP of 15.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-dibenzothiophen-4-yl-6-phenylpyrimidin-2-yl)-3-(9-phenylfluoren-9-yl)-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 118492621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).