8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile

C45H23N3S2 — CID 146354830

IUPAC8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
SMILESN#Cc1ccc2sc3ccc(-c4cc(-c5ccc(-c6ccccc6C#N)c(C#N)c5)cc(-c5ccc6sc7ccccc7c6c5)c4)cc3c2c1
InChIInChI=1S/C45H23N3S2/c46-24-27-9-14-43-39(17-27)41-23-30(12-16-45(41)50-43)34-20-32(28-10-13-37(35(18-28)26-48)36-6-2-1-5-31(36)25-47)19-33(21-34)29-11-15-44-40(22-29)38-7-3-4-8-42(38)49-44/h1-23H
InChIKeyBSEYAPPCPKVERN-UHFFFAOYSA-N
MW669.83 g/mol
LogP12.71
Rot. Bonds4

About 8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile

8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile (PubChem CID 146354830) has the molecular formula C45H23N3S2 and a molecular weight of 669.83 g/mol. Its IUPAC name is 8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile.

Molecular Properties

Compound Name8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
PubChem CID146354830
Molecular FormulaC45H23N3S2
Molecular Weight669.83 g/mol
Exact Mass669.13
IUPAC Name8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
SMILESN#Cc1ccc2sc3ccc(-c4cc(-c5ccc(-c6ccccc6C#N)c(C#N)c5)cc(-c5ccc6sc7ccccc7c6c5)c4)cc3c2c1
InChIInChI=1S/C45H23N3S2/c46-24-27-9-14-43-39(17-27)41-23-30(12-16-45(41)50-43)34-20-32(28-10-13-37(35(18-28)26-48)36-6-2-1-5-31(36)25-47)19-33(21-34)29-11-15-44-40(22-29)38-7-3-4-8-42(38)49-44/h1-23H
InChIKeyBSEYAPPCPKVERN-UHFFFAOYSA-N
XLogP12.71
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.83
LogP ≤ 512.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354620
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
8-[3-(8-cyanodibenzothiophen-3-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile
CID 146354955
2-[2-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354834
8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile
CID 146354019
5-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylbenzonitrile
CID 146355406
6-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354094
2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile
CID 146355461
2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile
CID 146355471
4-(3-dibenzofuran-4-yl-5-dibenzothiophen-2-ylphenyl)benzene-1,3-dicarbonitrile
CID 146355148
7-[3-(2-cyanophenyl)-4-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile;2-(5-dibenzothiophen-3-yl-2-dibenzothiophen-4-ylphenyl)benzonitrile;2-[2-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile;3-(2-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile
CID 158907553
8-[3-(2-cyanophenyl)-4-dibenzothiophen-3-ylphenyl]dibenzofuran-2-carbonitrile
CID 146355181

Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile?
The IUPAC name of 8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile (CID 146354830) is 8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile.
What is the SMILES notation for 8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile?
The canonical SMILES for 8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile is N#Cc1ccc2sc3ccc(-c4cc(-c5ccc(-c6ccccc6C#N)c(C#N)c5)cc(-c5ccc6sc7ccccc7c6c5)c4)cc3c2c1.
What is the InChIKey of 8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile?
The InChIKey is BSEYAPPCPKVERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23N3S2/c46-24-27-9-14-43-39(17-27)41-23-30(12-16-45(41)50-43)34-20-32(28-10-13-37(35(18-28)26-48)36-6-2-1-5-31(36)25-47)19-33(21-34)29-11-15-44-40(22-29)38-7-3-4-8-42(38)49-44/h1-23H.
What are the key properties of 8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile?
8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile has a molecular weight of 669.83 g/mol, XLogP of 12.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile is sourced from PubChem (CID 146354830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).