2-[3-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile

C41H25N3S — CID 163485526

IUPAC2-[3-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(-c2cccc(-c3ccccc3-c3cccc4c3sc3ccccc34)c2)nc1-c1ccccc1
InChIInChI=1S/C41H25N3S/c42-26-36-38(27-13-3-1-4-14-27)43-41(44-39(36)28-15-5-2-6-16-28)30-18-11-17-29(25-30)31-19-7-8-20-32(31)34-22-12-23-35-33-21-9-10-24-37(33)45-40(34)35/h1-25H
InChIKeyCIEWIAHHFNXGEJ-UHFFFAOYSA-N
MW591.74 g/mol
LogP11.05
Rot. Bonds5

About 2-[3-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile

2-[3-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile (PubChem CID 163485526) has the molecular formula C41H25N3S and a molecular weight of 591.74 g/mol. Its IUPAC name is 2-[3-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[3-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile
PubChem CID163485526
Molecular FormulaC41H25N3S
Molecular Weight591.74 g/mol
Exact Mass591.18
IUPAC Name2-[3-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(-c2cccc(-c3ccccc3-c3cccc4c3sc3ccccc34)c2)nc1-c1ccccc1
InChIInChI=1S/C41H25N3S/c42-26-36-38(27-13-3-1-4-14-27)43-41(44-39(36)28-15-5-2-6-16-28)30-18-11-17-29(25-30)31-19-7-8-20-32(31)34-22-12-23-35-33-21-9-10-24-37(33)45-40(34)35/h1-25H
InChIKeyCIEWIAHHFNXGEJ-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-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582895
4,6-di(dibenzothiophen-4-yl)-2-phenylbenzene-1,3-dicarbonitrile
CID 146354874
2-[3-[7-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 170193079
2-dibenzothiophen-4-yl-4-phenyl-6-[2-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 155763972
2-(6-dibenzothiophen-4-yldibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 166952783
4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile
CID 147170995
2-(4-dibenzothiophen-4-yl-3-phenylphenyl)-4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 163619693
2-[2-(2-dibenzothiophen-4-ylphenyl)-4-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 174268135
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile
CID 155377145
2-(3-dibenzothiophen-1-ylphenyl)-4-(3-dibenzothiophen-4-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 139304577
3,6-di(dibenzothiophen-4-yl)-2-phenylbenzonitrile
CID 146354066

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[3-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile (CID 163485526) is 2-[3-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[3-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[3-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(-c2cccc(-c3ccccc3-c3cccc4c3sc3ccccc34)c2)nc1-c1ccccc1.
What is the InChIKey of 2-[3-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
The InChIKey is CIEWIAHHFNXGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3S/c42-26-36-38(27-13-3-1-4-14-27)43-41(44-39(36)28-15-5-2-6-16-28)30-18-11-17-29(25-30)31-19-7-8-20-32(31)34-22-12-23-35-33-21-9-10-24-37(33)45-40(34)35/h1-25H.
What are the key properties of 2-[3-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile?
2-[3-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile 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 2-[3-(2-dibenzothiophen-4-ylphenyl)phenyl]-4,6-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 163485526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).