3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile

C43H25NS2 — CID 90393153

IUPAC3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2cccc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C43H25NS2/c44-26-27-22-32(25-33(23-27)35-13-7-15-39-37-11-2-4-17-41(37)46-43(35)39)31-9-5-8-30(24-31)28-18-20-29(21-19-28)34-12-6-14-38-36-10-1-3-16-40(36)45-42(34)38/h1-25H
InChIKeyHHEDSJZVLQFAFT-UHFFFAOYSA-N
MW619.81 g/mol
LogP12.96
Rot. Bonds4

About 3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile

3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile (PubChem CID 90393153) has the molecular formula C43H25NS2 and a molecular weight of 619.81 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile
PubChem CID90393153
Molecular FormulaC43H25NS2
Molecular Weight619.81 g/mol
Exact Mass619.14
IUPAC Name3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile
SMILESN#Cc1cc(-c2cccc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)c2)cc(-c2cccc3c2sc2ccccc23)c1
InChIInChI=1S/C43H25NS2/c44-26-27-22-32(25-33(23-27)35-13-7-15-39-37-11-2-4-17-41(37)46-43(35)39)31-9-5-8-30(24-31)28-18-20-29(21-19-28)34-12-6-14-38-36-10-1-3-16-40(36)45-42(34)38/h1-25H
InChIKeyHHEDSJZVLQFAFT-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-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile
CID 90393176
3-[3,5-di(dibenzothiophen-4-yl)phenyl]-5-phenylbenzonitrile
CID 146354722
6-[3-(3-cyanophenyl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354725
4-(3-dibenzothiophen-4-ylphenyl)-2,6-bis(4-phenylphenyl)benzonitrile
CID 147170995
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
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
3-(2-dibenzofuran-2-yl-5-dibenzothiophen-4-ylphenyl)-5-phenylbenzonitrile
CID 146355648
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
3-[4-(3-cyanophenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-(6-dibenzothiophen-4-yldibenzothiophen-3-yl)benzonitrile
CID 155377145
2-[3,5-di(dibenzothiophen-2-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[3,5-di(dibenzothiophen-4-yl)phenyl]-4-phenyl-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazine;2-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;2-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;3-[4-[3,5-di(dibenzothiophen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile;3-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 159559181
3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile
CID 146354114

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile?
The IUPAC name of 3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile (CID 90393153) is 3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile.
What is the SMILES notation for 3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile?
The canonical SMILES for 3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile is N#Cc1cc(-c2cccc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)c2)cc(-c2cccc3c2sc2ccccc23)c1.
What is the InChIKey of 3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile?
The InChIKey is HHEDSJZVLQFAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25NS2/c44-26-27-22-32(25-33(23-27)35-13-7-15-39-37-11-2-4-17-41(37)46-43(35)39)31-9-5-8-30(24-31)28-18-20-29(21-19-28)34-12-6-14-38-36-10-1-3-16-40(36)45-42(34)38/h1-25H.
What are the key properties of 3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile?
3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]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 3-dibenzothiophen-4-yl-5-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]benzonitrile is sourced from PubChem (CID 90393153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).