2-[3,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile

C43H25NS2 — CID 146354938

IUPAC2-[3,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2cccc3sc4ccccc4c23)c(-c2ccccc2)c(-c2cccc3sc4ccccc4c23)c1
InChIInChI=1S/C43H25NS2/c44-26-28-14-4-5-15-30(28)29-24-35(31-18-10-22-39-42(31)33-16-6-8-20-37(33)45-39)41(27-12-2-1-3-13-27)36(25-29)32-19-11-23-40-43(32)34-17-7-9-21-38(34)46-40/h1-25H
InChIKeyPELOYWBUXZMNEU-UHFFFAOYSA-N
MW619.81 g/mol
LogP12.96
Rot. Bonds4

About 2-[3,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile

2-[3,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile (PubChem CID 146354938) has the molecular formula C43H25NS2 and a molecular weight of 619.81 g/mol. Its IUPAC name is 2-[3,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile.

Molecular Properties

Compound Name2-[3,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile
PubChem CID146354938
Molecular FormulaC43H25NS2
Molecular Weight619.81 g/mol
Exact Mass619.14
IUPAC Name2-[3,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2cccc3sc4ccccc4c23)c(-c2ccccc2)c(-c2cccc3sc4ccccc4c23)c1
InChIInChI=1S/C43H25NS2/c44-26-28-14-4-5-15-30(28)29-24-35(31-18-10-22-39-42(31)33-16-6-8-20-37(33)45-39)41(27-12-2-1-3-13-27)36(25-29)32-19-11-23-40-43(32)34-17-7-9-21-38(34)46-40/h1-25H
InChIKeyPELOYWBUXZMNEU-UHFFFAOYSA-N
XLogP12.96
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.81
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile
CID 146354734
2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile
CID 156567011
2-[2-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile
CID 146354936
2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile
CID 146355471
2-[4-[2,6-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354860
3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-yl-4-phenylphenyl)benzonitrile
CID 146354032
2-[2-(5-dibenzothiophen-1-yl-2-dibenzothiophen-2-ylphenyl)phenyl]benzonitrile
CID 146354847
2-(5-dibenzofuran-2-yl-2-dibenzothiophen-1-ylphenyl)benzonitrile
CID 146355647
4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile
CID 146354814
2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile
CID 146355434
2-(5-dibenzothiophen-2-yl-2-dibenzothiophen-3-ylphenyl)benzonitrile;2-[2,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile;3-[3,6-di(dibenzothiophen-1-yl)-2-phenylphenyl]benzonitrile;2-[3-[2,5-di(dibenzothiophen-1-yl)phenyl]-5-phenylphenyl]benzonitrile
CID 159314364
8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile;5-(2-cyanophenyl)-2-[3,5-di(dibenzothiophen-2-yl)phenyl]benzene-1,3-dicarbonitrile;8-[3-(2-cyano-4-phenylphenyl)-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 161314706

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile?
The IUPAC name of 2-[3,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile (CID 146354938) is 2-[3,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile.
What is the SMILES notation for 2-[3,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile?
The canonical SMILES for 2-[3,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile is N#Cc1ccccc1-c1cc(-c2cccc3sc4ccccc4c23)c(-c2ccccc2)c(-c2cccc3sc4ccccc4c23)c1.
What is the InChIKey of 2-[3,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile?
The InChIKey is PELOYWBUXZMNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25NS2/c44-26-28-14-4-5-15-30(28)29-24-35(31-18-10-22-39-42(31)33-16-6-8-20-37(33)45-39)41(27-12-2-1-3-13-27)36(25-29)32-19-11-23-40-43(32)34-17-7-9-21-38(34)46-40/h1-25H.
What are the key properties of 2-[3,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile?
2-[3,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile has a molecular weight of 619.81 g/mol, XLogP of 12.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile is sourced from PubChem (CID 146354938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).