3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile

C43H25NS2 — CID 146354722

IUPAC3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile
SMILESN#Cc1cc(-c2ccccc2)cc(-c2cc(-c3cccc4c3sc3ccccc34)cc(-c3cccc4c3sc3ccccc34)c2)c1
InChIInChI=1S/C43H25NS2/c44-26-27-20-29(28-10-2-1-3-11-28)22-30(21-27)31-23-32(34-14-8-16-38-36-12-4-6-18-40(36)45-42(34)38)25-33(24-31)35-15-9-17-39-37-13-5-7-19-41(37)46-43(35)39/h1-25H
InChIKeySDCHMYHAUQJHAP-UHFFFAOYSA-N
MW619.81 g/mol
LogP12.96
Rot. Bonds4

About 3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile

3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile (PubChem CID 146354722) has the molecular formula C43H25NS2 and a molecular weight of 619.81 g/mol. Its IUPAC name is 3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile.

Molecular Properties

Compound Name3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile
PubChem CID146354722
Molecular FormulaC43H25NS2
Molecular Weight619.81 g/mol
Exact Mass619.14
IUPAC Name3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile
SMILESN#Cc1cc(-c2ccccc2)cc(-c2cc(-c3cccc4c3sc3ccccc34)cc(-c3cccc4c3sc3ccccc34)c2)c1
InChIInChI=1S/C43H25NS2/c44-26-27-20-29(28-10-2-1-3-11-28)22-30(21-27)31-23-32(34-14-8-16-38-36-12-4-6-18-40(36)45-42(34)38)25-33(24-31)35-15-9-17-39-37-13-5-7-19-41(37)46-43(35)39/h1-25H
InChIKeySDCHMYHAUQJHAP-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

3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile
CID 90393153
3-dibenzothiophen-4-yl-5-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile
CID 90393176
6-[3-(3-cyanophenyl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354725
3-(2-dibenzofuran-2-yl-5-dibenzothiophen-4-ylphenyl)-5-phenylbenzonitrile
CID 146355648
4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile
CID 147170995
4-(3-methyl-5-phenylphenyl)dibenzothiophene
CID 129266975
4-(3-bromo-5-phenylphenyl)dibenzothiophene
CID 142380549
4-[4-(3,5-diphenylphenyl)naphthalen-1-yl]dibenzothiophene
CID 59133620
3-(3-dibenzofuran-3-yl-5-dibenzothiophen-4-ylphenyl)benzonitrile
CID 146354219
2-[3-cyano-5-(4-dibenzothiophen-4-ylphenyl)phenyl]-1,3-benzothiazole-6-carbonitrile
CID 167017581
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile?
The IUPAC name of 3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile (CID 146354722) is 3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile.
What is the SMILES notation for 3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile?
The canonical SMILES for 3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile is N#Cc1cc(-c2ccccc2)cc(-c2cc(-c3cccc4c3sc3ccccc34)cc(-c3cccc4c3sc3ccccc34)c2)c1.
What is the InChIKey of 3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile?
The InChIKey is SDCHMYHAUQJHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25NS2/c44-26-27-20-29(28-10-2-1-3-11-28)22-30(21-27)31-23-32(34-14-8-16-38-36-12-4-6-18-40(36)45-42(34)38)25-33(24-31)35-15-9-17-39-37-13-5-7-19-41(37)46-43(35)39/h1-25H.
What are the key properties of 3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile?
3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile 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 3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile is sourced from PubChem (CID 146354722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).