3-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-fluoro-9-[4-(9-fluorodibenzofuran-4-yl)phenyl]carbazole

C52H31F2N3O — CID 118149557

IUPAC3-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-fluoro-9-[4-(9-fluorodibenzofuran-4-yl)phenyl]carbazole
SMILESFc1cccc2oc3c(-c4ccc(-n5c6ccc(-c7ccccc7-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)cc6c6c(F)cccc65)cc4)cccc3c12
InChIInChI=1S/C52H31F2N3O/c53-42-20-10-22-47-49(42)41-30-35(37-16-7-8-17-39(37)52-55-44(33-12-3-1-4-13-33)31-45(56-52)34-14-5-2-6-15-34)26-29-46(41)57(47)36-27-24-32(25-28-36)38-18-9-19-40-50-43(54)21-11-23-48(50)58-51(38)40/h1-31H
InChIKeyBSUIYCNIDFZVLG-UHFFFAOYSA-N
MW751.84 g/mol
LogP14.09
Rot. Bonds6

About 3-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-fluoro-9-[4-(9-fluorodibenzofuran-4-yl)phenyl]carbazole

3-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-fluoro-9-[4-(9-fluorodibenzofuran-4-yl)phenyl]carbazole (PubChem CID 118149557) has the molecular formula C52H31F2N3O and a molecular weight of 751.84 g/mol. Its IUPAC name is 3-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-fluoro-9-[4-(9-fluorodibenzofuran-4-yl)phenyl]carbazole.

Molecular Properties

Compound Name3-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-fluoro-9-[4-(9-fluorodibenzofuran-4-yl)phenyl]carbazole
PubChem CID118149557
Molecular FormulaC52H31F2N3O
Molecular Weight751.84 g/mol
Exact Mass751.24
IUPAC Name3-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-fluoro-9-[4-(9-fluorodibenzofuran-4-yl)phenyl]carbazole
SMILESFc1cccc2oc3c(-c4ccc(-n5c6ccc(-c7ccccc7-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)cc6c6c(F)cccc65)cc4)cccc3c12
InChIInChI=1S/C52H31F2N3O/c53-42-20-10-22-47-49(42)41-30-35(37-16-7-8-17-39(37)52-55-44(33-12-3-1-4-13-33)31-45(56-52)34-14-5-2-6-15-34)26-29-46(41)57(47)36-27-24-32(25-28-36)38-18-9-19-40-50-43(54)21-11-23-48(50)58-51(38)40/h1-31H
InChIKeyBSUIYCNIDFZVLG-UHFFFAOYSA-N
XLogP14.09
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.84
LogP ≤ 514.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-fluoro-9-[4-(9-fluorodibenzofuran-4-yl)phenyl]carbazole?
The IUPAC name of 3-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-fluoro-9-[4-(9-fluorodibenzofuran-4-yl)phenyl]carbazole (CID 118149557) is 3-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-fluoro-9-[4-(9-fluorodibenzofuran-4-yl)phenyl]carbazole.
What is the SMILES notation for 3-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-fluoro-9-[4-(9-fluorodibenzofuran-4-yl)phenyl]carbazole?
The canonical SMILES for 3-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-fluoro-9-[4-(9-fluorodibenzofuran-4-yl)phenyl]carbazole is Fc1cccc2oc3c(-c4ccc(-n5c6ccc(-c7ccccc7-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)cc6c6c(F)cccc65)cc4)cccc3c12.
What is the InChIKey of 3-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-fluoro-9-[4-(9-fluorodibenzofuran-4-yl)phenyl]carbazole?
The InChIKey is BSUIYCNIDFZVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31F2N3O/c53-42-20-10-22-47-49(42)41-30-35(37-16-7-8-17-39(37)52-55-44(33-12-3-1-4-13-33)31-45(56-52)34-14-5-2-6-15-34)26-29-46(41)57(47)36-27-24-32(25-28-36)38-18-9-19-40-50-43(54)21-11-23-48(50)58-51(38)40/h1-31H.
What are the key properties of 3-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-fluoro-9-[4-(9-fluorodibenzofuran-4-yl)phenyl]carbazole?
3-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-fluoro-9-[4-(9-fluorodibenzofuran-4-yl)phenyl]carbazole has a molecular weight of 751.84 g/mol, XLogP of 14.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-5-fluoro-9-[4-(9-fluorodibenzofuran-4-yl)phenyl]carbazole is sourced from PubChem (CID 118149557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).