3-[6-[3-dibenzofuran-2-yl-5-(4-phenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile

C47H29N3O — CID 171584105

IUPAC3-[6-[3-dibenzofuran-2-yl-5-(4-phenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3cc(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc5oc6ccccc6c5c4)c3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C47H29N3O/c48-30-31-10-9-15-37(24-31)43-29-44(50-47(49-43)35-13-5-2-6-14-35)40-26-38(34-20-18-33(19-21-34)32-11-3-1-4-12-32)25-39(27-40)36-22-23-46-42(28-36)41-16-7-8-17-45(41)51-46/h1-29H
InChIKeyJRCUICGBNZCOQJ-UHFFFAOYSA-N
MW651.77 g/mol
LogP12.25
Rot. Bonds6

About 3-[6-[3-dibenzofuran-2-yl-5-(4-phenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile

3-[6-[3-dibenzofuran-2-yl-5-(4-phenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile (PubChem CID 171584105) has the molecular formula C47H29N3O and a molecular weight of 651.77 g/mol. Its IUPAC name is 3-[6-[3-dibenzofuran-2-yl-5-(4-phenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-[3-dibenzofuran-2-yl-5-(4-phenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
PubChem CID171584105
Molecular FormulaC47H29N3O
Molecular Weight651.77 g/mol
Exact Mass651.23
IUPAC Name3-[6-[3-dibenzofuran-2-yl-5-(4-phenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3cc(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc5oc6ccccc6c5c4)c3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C47H29N3O/c48-30-31-10-9-15-37(24-31)43-29-44(50-47(49-43)35-13-5-2-6-14-35)40-26-38(34-20-18-33(19-21-34)32-11-3-1-4-12-32)25-39(27-40)36-22-23-46-42(28-36)41-16-7-8-17-45(41)51-46/h1-29H
InChIKeyJRCUICGBNZCOQJ-UHFFFAOYSA-N
XLogP12.25
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-dibenzofuran-2-ylphenyl)-6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160871906
4-(3-dibenzofuran-3-ylphenyl)-6-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-2-phenylpyrimidine
CID 171583600
4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]-5-dibenzofuran-2-ylphenyl]-2,6-bis(4-phenylphenyl)pyrimidine
CID 153316082
4-[3,5-di(dibenzofuran-2-yl)phenyl]-6-(4-fluorophenyl)-2-phenylpyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidine;2-[6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile;3-[6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile;4-[6-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
CID 158858797
4-(3-dibenzofuran-2-yl-5-phenylphenyl)-2-phenyl-6-(6-phenylnaphthalen-2-yl)pyrimidine
CID 171583494
2-dibenzofuran-2-yl-4,6-bis(3,5-diphenylphenyl)pyrimidine
CID 153316090
4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 130262793
4-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(3-pyridin-4-ylphenyl)pyrimidine
CID 171582598
4-dibenzofuran-2-yl-6-(3-dibenzofuran-2-yl-5-pyridin-4-ylphenyl)-2-phenylpyrimidine
CID 154949936
4-dibenzofuran-2-yl-2,6-bis(3,5-diphenylphenyl)pyridine;2-[3-(4-dibenzofuran-2-ylphenyl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine;4-[3-(4-dibenzofuran-2-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-2,6-diphenylpyrimidine
CID 159186789
4-dibenzofuran-2-yl-6-dibenzofuran-3-yl-2-[3-(3-phenylphenyl)phenyl]pyrimidine
CID 169280081
4-[3-[3-(3-dibenzofuran-2-yl-2,5-diphenylphenyl)phenyl]phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 177079279

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-dibenzofuran-2-yl-5-(4-phenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[6-[3-dibenzofuran-2-yl-5-(4-phenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile (CID 171584105) is 3-[6-[3-dibenzofuran-2-yl-5-(4-phenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[6-[3-dibenzofuran-2-yl-5-(4-phenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[6-[3-dibenzofuran-2-yl-5-(4-phenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile is N#Cc1cccc(-c2cc(-c3cc(-c4ccc(-c5ccccc5)cc4)cc(-c4ccc5oc6ccccc6c5c4)c3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-[6-[3-dibenzofuran-2-yl-5-(4-phenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile?
The InChIKey is JRCUICGBNZCOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O/c48-30-31-10-9-15-37(24-31)43-29-44(50-47(49-43)35-13-5-2-6-14-35)40-26-38(34-20-18-33(19-21-34)32-11-3-1-4-12-32)25-39(27-40)36-22-23-46-42(28-36)41-16-7-8-17-45(41)51-46/h1-29H.
What are the key properties of 3-[6-[3-dibenzofuran-2-yl-5-(4-phenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile?
3-[6-[3-dibenzofuran-2-yl-5-(4-phenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile has a molecular weight of 651.77 g/mol, XLogP of 12.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-dibenzofuran-2-yl-5-(4-phenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 171584105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).