9-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1-dibenzothiophen-2-ylcarbazole

C52H31N3OS — CID 163483112

IUPAC9-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1-dibenzothiophen-2-ylcarbazole
SMILESc1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5cccc(-c6ccc7sc8ccccc8c7c6)c54)c3)cc(-c3ccc4c(c3)oc3ccccc34)n2)cc1
InChIInChI=1S/C52H31N3OS/c1-2-12-32(13-3-1)52-53-44(31-45(54-52)35-24-26-40-39-17-5-8-22-47(39)56-48(40)30-35)34-14-10-15-36(28-34)55-46-21-7-4-16-38(46)42-20-11-19-37(51(42)55)33-25-27-50-43(29-33)41-18-6-9-23-49(41)57-50/h1-31H
InChIKeyCGGSDCDCRRDQBZ-UHFFFAOYSA-N
MW745.91 g/mol
LogP14.51
Rot. Bonds5

About 9-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1-dibenzothiophen-2-ylcarbazole

9-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1-dibenzothiophen-2-ylcarbazole (PubChem CID 163483112) has the molecular formula C52H31N3OS and a molecular weight of 745.91 g/mol. Its IUPAC name is 9-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1-dibenzothiophen-2-ylcarbazole.

Molecular Properties

Compound Name9-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1-dibenzothiophen-2-ylcarbazole
PubChem CID163483112
Molecular FormulaC52H31N3OS
Molecular Weight745.91 g/mol
Exact Mass745.22
IUPAC Name9-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1-dibenzothiophen-2-ylcarbazole
SMILESc1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5cccc(-c6ccc7sc8ccccc8c7c6)c54)c3)cc(-c3ccc4c(c3)oc3ccccc34)n2)cc1
InChIInChI=1S/C52H31N3OS/c1-2-12-32(13-3-1)52-53-44(31-45(54-52)35-24-26-40-39-17-5-8-22-47(39)56-48(40)30-35)34-14-10-15-36(28-34)55-46-21-7-4-16-38(46)42-20-11-19-37(51(42)55)33-25-27-50-43(29-33)41-18-6-9-23-49(41)57-50/h1-31H
InChIKeyCGGSDCDCRRDQBZ-UHFFFAOYSA-N
XLogP14.51
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.91
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-[3-[4-(8-dibenzothiophen-2-yldibenzofuran-3-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
CID 162780092
12-[3-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 169014786
9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1-(3-dibenzothiophen-1-ylphenyl)carbazole
CID 142568311
9-[3-dibenzofuran-2-yl-5-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)phenyl]carbazole
CID 147547401
21-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-19-dibenzothiophen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;propane
CID 142570169
3-[8-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-2-yl]dibenzothiophen-1-yl]-9-phenylcarbazole
CID 168768597
12-(6-dibenzothiophen-2-yl-2-phenylpyrimidin-4-yl)-11-(3-phenylphenyl)indolo[2,3-a]carbazole
CID 166591679
9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[2,3-a]carbazole
CID 163441133
1-[9-(4-dibenzofuran-3-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9-phenylcarbazole
CID 168767741
12-[3-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 166874957
3-[8-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-9-phenylcarbazole
CID 158680520
9-[3-(4-dibenzofuran-3-yl-6-dibenzothiophen-3-yl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 176831517

Frequently Asked Questions

What is the IUPAC name of 9-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1-dibenzothiophen-2-ylcarbazole?
The IUPAC name of 9-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1-dibenzothiophen-2-ylcarbazole (CID 163483112) is 9-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1-dibenzothiophen-2-ylcarbazole.
What is the SMILES notation for 9-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1-dibenzothiophen-2-ylcarbazole?
The canonical SMILES for 9-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1-dibenzothiophen-2-ylcarbazole is c1ccc(-c2nc(-c3cccc(-n4c5ccccc5c5cccc(-c6ccc7sc8ccccc8c7c6)c54)c3)cc(-c3ccc4c(c3)oc3ccccc34)n2)cc1.
What is the InChIKey of 9-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1-dibenzothiophen-2-ylcarbazole?
The InChIKey is CGGSDCDCRRDQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3OS/c1-2-12-32(13-3-1)52-53-44(31-45(54-52)35-24-26-40-39-17-5-8-22-47(39)56-48(40)30-35)34-14-10-15-36(28-34)55-46-21-7-4-16-38(46)42-20-11-19-37(51(42)55)33-25-27-50-43(29-33)41-18-6-9-23-49(41)57-50/h1-31H.
What are the key properties of 9-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1-dibenzothiophen-2-ylcarbazole?
9-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1-dibenzothiophen-2-ylcarbazole has a molecular weight of 745.91 g/mol, XLogP of 14.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)phenyl]-1-dibenzothiophen-2-ylcarbazole is sourced from PubChem (CID 163483112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).