3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-yl-4-phenylphenyl)benzonitrile

C43H25NS2 — CID 146354032

IUPAC3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-yl-4-phenylphenyl)benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)c(-c3ccccc3)c(-c3cccc4sc5ccccc5c34)c2)c1
InChIInChI=1S/C43H25NS2/c44-26-27-10-8-13-29(22-27)31-23-36(30-20-21-33-32-14-4-6-17-38(32)46-41(33)25-30)42(28-11-2-1-3-12-28)37(24-31)34-16-9-19-40-43(34)35-15-5-7-18-39(35)45-40/h1-25H
InChIKeyAFQCBQQBZIOXJP-UHFFFAOYSA-N
MW619.81 g/mol
LogP12.96
Rot. Bonds4

About 3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-yl-4-phenylphenyl)benzonitrile

3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-yl-4-phenylphenyl)benzonitrile (PubChem CID 146354032) has the molecular formula C43H25NS2 and a molecular weight of 619.81 g/mol. Its IUPAC name is 3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-yl-4-phenylphenyl)benzonitrile.

Molecular Properties

Compound Name3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-yl-4-phenylphenyl)benzonitrile
PubChem CID146354032
Molecular FormulaC43H25NS2
Molecular Weight619.81 g/mol
Exact Mass619.14
IUPAC Name3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-yl-4-phenylphenyl)benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)c(-c3ccccc3)c(-c3cccc4sc5ccccc5c34)c2)c1
InChIInChI=1S/C43H25NS2/c44-26-27-10-8-13-29(22-27)31-23-36(30-20-21-33-32-14-4-6-17-38(32)46-41(33)25-30)42(28-11-2-1-3-12-28)37(24-31)34-16-9-19-40-43(34)35-15-5-7-18-39(35)45-40/h1-25H
InChIKeyAFQCBQQBZIOXJP-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-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-3-ylbenzonitrile
CID 146355521
3-[2,6-di(dibenzothiophen-3-yl)phenyl]benzonitrile
CID 146354885
2-(3-cyanophenyl)-6-dibenzothiophen-1-yl-4-dibenzothiophen-2-ylbenzonitrile
CID 146354116
7-[2-(3-cyanophenyl)-3-dibenzothiophen-3-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354888
4-dibenzothiophen-1-yl-6-dibenzothiophen-3-yl-2-phenylbenzene-1,3-dicarbonitrile
CID 146354814
2-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile;3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile;2-[2-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)phenyl]benzonitrile;3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile
CID 158600374
3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)benzonitrile
CID 146354103
2-(3-cyanophenyl)-4-dibenzothiophen-3-yl-6-dibenzothiophen-4-ylbenzonitrile
CID 146355505
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
2-(3-cyanophenyl)-4-dibenzothiophen-1-yl-6-dibenzothiophen-2-ylbenzonitrile
CID 146354136
3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile
CID 146354114
2-[3,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile
CID 146354938

Frequently Asked Questions

What is the IUPAC name of 3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-yl-4-phenylphenyl)benzonitrile?
The IUPAC name of 3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-yl-4-phenylphenyl)benzonitrile (CID 146354032) is 3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-yl-4-phenylphenyl)benzonitrile.
What is the SMILES notation for 3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-yl-4-phenylphenyl)benzonitrile?
The canonical SMILES for 3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-yl-4-phenylphenyl)benzonitrile is N#Cc1cccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)c(-c3ccccc3)c(-c3cccc4sc5ccccc5c34)c2)c1.
What is the InChIKey of 3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-yl-4-phenylphenyl)benzonitrile?
The InChIKey is AFQCBQQBZIOXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25NS2/c44-26-27-10-8-13-29(22-27)31-23-36(30-20-21-33-32-14-4-6-17-38(32)46-41(33)25-30)42(28-11-2-1-3-12-28)37(24-31)34-16-9-19-40-43(34)35-15-5-7-18-39(35)45-40/h1-25H.
What are the key properties of 3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-yl-4-phenylphenyl)benzonitrile?
3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-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 3-(3-dibenzothiophen-1-yl-5-dibenzothiophen-3-yl-4-phenylphenyl)benzonitrile is sourced from PubChem (CID 146354032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).