4-[4-[6-(6-dibenzothiophen-2-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]benzonitrile

C49H29N3S — CID 176632491

IUPAC4-[4-[6-(6-dibenzothiophen-2-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cc(-c4ccc5cc(-c6ccc7sc8ccccc8c7c6)ccc5c4)nc(-c4ccccc4)n3)c3ccccc23)cc1
InChIInChI=1S/C49H29N3S/c50-30-31-14-16-32(17-15-31)39-23-24-42(41-11-5-4-10-40(39)41)46-29-45(51-49(52-46)33-8-2-1-3-9-33)38-21-20-34-26-35(18-19-36(34)27-38)37-22-25-48-44(28-37)43-12-6-7-13-47(43)53-48/h1-29H
InChIKeySEXMOXWPUXPZEI-UHFFFAOYSA-N
MW691.86 g/mol
LogP13.36
Rot. Bonds5

About 4-[4-[6-(6-dibenzothiophen-2-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]benzonitrile

4-[4-[6-(6-dibenzothiophen-2-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]benzonitrile (PubChem CID 176632491) has the molecular formula C49H29N3S and a molecular weight of 691.86 g/mol. Its IUPAC name is 4-[4-[6-(6-dibenzothiophen-2-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[6-(6-dibenzothiophen-2-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]benzonitrile
PubChem CID176632491
Molecular FormulaC49H29N3S
Molecular Weight691.86 g/mol
Exact Mass691.21
IUPAC Name4-[4-[6-(6-dibenzothiophen-2-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cc(-c4ccc5cc(-c6ccc7sc8ccccc8c7c6)ccc5c4)nc(-c4ccccc4)n3)c3ccccc23)cc1
InChIInChI=1S/C49H29N3S/c50-30-31-14-16-32(17-15-31)39-23-24-42(41-11-5-4-10-40(39)41)46-29-45(51-49(52-46)33-8-2-1-3-9-33)38-21-20-34-26-35(18-19-36(34)27-38)37-22-25-48-44(28-37)43-12-6-7-13-47(43)53-48/h1-29H
InChIKeySEXMOXWPUXPZEI-UHFFFAOYSA-N
XLogP13.36
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.86
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-6-naphthalen-2-yl-2-phenylpyrimidine
CID 171585034
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 171583317
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857
4-dibenzothiophen-2-yl-6-[3-dibenzothiophen-2-yl-5-(2-phenylphenyl)phenyl]-2-phenylpyrimidine
CID 171582700
2-[3-[5-[6-(3-dibenzothiophen-2-ylphenyl)-2-phenylpyrimidin-4-yl]-2-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 175619736
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2,6-dinaphthalen-2-ylpyrimidine
CID 171585223
4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]benzonitrile
CID 139381762
4-[2,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine;4-[2,5-di(dibenzothiophen-2-yl)phenyl]-6-naphthalen-2-yl-2-phenylpyrimidine;4-naphthalen-1-yl-2-phenyl-6-[2,4,6-tri(dibenzothiophen-2-yl)phenyl]pyrimidine;4-naphthalen-2-yl-2-phenyl-6-[2,4,6-tri(dibenzothiophen-2-yl)phenyl]pyrimidine
CID 160903690
4-dibenzothiophen-2-yl-6-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168777088
4-[6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]benzonitrile
CID 130263265
4-(3-dibenzothiophen-2-yl-5-naphthalen-2-ylphenyl)-6-(2-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 171585581
4-(3-dibenzothiophen-2-ylphenyl)-6-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylpyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[3-(3-phenylphenyl)phenyl]pyrimidine;4-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenyl-6-[4-(3-phenylphenyl)phenyl]pyrimidine
CID 160765748

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(6-dibenzothiophen-2-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]benzonitrile?
The IUPAC name of 4-[4-[6-(6-dibenzothiophen-2-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]benzonitrile (CID 176632491) is 4-[4-[6-(6-dibenzothiophen-2-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[6-(6-dibenzothiophen-2-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[6-(6-dibenzothiophen-2-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]benzonitrile is N#Cc1ccc(-c2ccc(-c3cc(-c4ccc5cc(-c6ccc7sc8ccccc8c7c6)ccc5c4)nc(-c4ccccc4)n3)c3ccccc23)cc1.
What is the InChIKey of 4-[4-[6-(6-dibenzothiophen-2-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]benzonitrile?
The InChIKey is SEXMOXWPUXPZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3S/c50-30-31-14-16-32(17-15-31)39-23-24-42(41-11-5-4-10-40(39)41)46-29-45(51-49(52-46)33-8-2-1-3-9-33)38-21-20-34-26-35(18-19-36(34)27-38)37-22-25-48-44(28-37)43-12-6-7-13-47(43)53-48/h1-29H.
What are the key properties of 4-[4-[6-(6-dibenzothiophen-2-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]benzonitrile?
4-[4-[6-(6-dibenzothiophen-2-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]benzonitrile has a molecular weight of 691.86 g/mol, XLogP of 13.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(6-dibenzothiophen-2-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]benzonitrile is sourced from PubChem (CID 176632491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).