4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]benzonitrile

C41H25N3S — CID 139381762

IUPAC4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(sc4ccccc43)c2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C41H25N3S/c42-26-27-15-17-28(18-16-27)33-23-24-35-34-13-7-8-14-38(34)45-40(35)39(33)31-21-19-30(20-22-31)37-25-36(29-9-3-1-4-10-29)43-41(44-37)32-11-5-2-6-12-32/h1-25H
InChIKeyFJDNKNLOTRRRBS-UHFFFAOYSA-N
MW591.74 g/mol
LogP11.05
Rot. Bonds5

About 4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]benzonitrile

4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]benzonitrile (PubChem CID 139381762) has the molecular formula C41H25N3S and a molecular weight of 591.74 g/mol. Its IUPAC name is 4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]benzonitrile
PubChem CID139381762
Molecular FormulaC41H25N3S
Molecular Weight591.74 g/mol
Exact Mass591.18
IUPAC Name4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3c(sc4ccccc43)c2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C41H25N3S/c42-26-27-15-17-28(18-16-27)33-23-24-35-34-13-7-8-14-38(34)45-40(35)39(33)31-21-19-30(20-22-31)37-25-36(29-9-3-1-4-10-29)43-41(44-37)32-11-5-2-6-12-32/h1-25H
InChIKeyFJDNKNLOTRRRBS-UHFFFAOYSA-N
XLogP11.05
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.74
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]benzonitrile
CID 139381470
2,4-diphenyl-6-[4-(4-phenylphenyl)dibenzothiophen-3-yl]pyrimidine
CID 142491094
(1Z,3Z)-1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4-phenylbuta-1,3-diene-1,4-diamine
CID 142453273
2,4-diphenyl-6-[4-[4-[4-(6-phenylpyridazin-3-yl)phenyl]dibenzothiophen-3-yl]phenyl]pyrimidine;2-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 161391160
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]benzonitrile;4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-4-yl]benzonitrile;7-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]-9,9-dimethylfluorene-2-carbonitrile;4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]phenyl]benzonitrile
CID 159528396
2,4-diphenyl-6-[4-[7-[3-[4-phenyl-6-[4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]-4-[4-(6-phenylpyridazin-3-yl)phenyl]dibenzothiophen-3-yl]phenyl]-1,3,5-triazine
CID 166695366
4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 153301922
4-[4-[6-(6-dibenzothiophen-2-ylnaphthalen-2-yl)-2-phenylpyrimidin-4-yl]naphthalen-1-yl]benzonitrile
CID 176632491
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-4-yl]pyrimidine
CID 153284100
2-(3-phenanthren-3-yldibenzothiophen-4-yl)-4,6-diphenyl-1,3,5-triazine
CID 146766875
4-[4-(3-carbazol-9-yl-4-phenylphenyl)-6-(3-dibenzothiophen-4-ylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 172500155
2-[4-[2-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-4-yl]phenyl]-4,6-diphenylpyrimidine
CID 149123811

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]benzonitrile?
The IUPAC name of 4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]benzonitrile (CID 139381762) is 4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]benzonitrile is N#Cc1ccc(-c2ccc3c(sc4ccccc43)c2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]benzonitrile?
The InChIKey is FJDNKNLOTRRRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3S/c42-26-27-15-17-28(18-16-27)33-23-24-35-34-13-7-8-14-38(34)45-40(35)39(33)31-21-19-30(20-22-31)37-25-36(29-9-3-1-4-10-29)43-41(44-37)32-11-5-2-6-12-32/h1-25H.
What are the key properties of 4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]benzonitrile?
4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]benzonitrile has a molecular weight of 591.74 g/mol, XLogP of 11.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]dibenzothiophen-3-yl]benzonitrile is sourced from PubChem (CID 139381762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).