8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile

C45H23N3S2 — CID 146354019

IUPAC8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile
SMILESN#Cc1ccc2sc3ccc(-c4cc(-c5ccc6sc7ccc(C#N)cc7c6c5)cc(-c5ccc(-c6ccccc6)cc5C#N)c4)cc3c2c1
InChIInChI=1S/C45H23N3S2/c46-24-27-6-12-42-38(16-27)40-22-31(9-14-44(40)49-42)33-19-34(32-10-15-45-41(23-32)39-17-28(25-47)7-13-43(39)50-45)21-35(20-33)37-11-8-30(18-36(37)26-48)29-4-2-1-3-5-29/h1-23H
InChIKeyCLDDLIOBGKSYNL-UHFFFAOYSA-N
MW669.83 g/mol
LogP12.71
Rot. Bonds4

About 8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile

8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile (PubChem CID 146354019) has the molecular formula C45H23N3S2 and a molecular weight of 669.83 g/mol. Its IUPAC name is 8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile.

Molecular Properties

Compound Name8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile
PubChem CID146354019
Molecular FormulaC45H23N3S2
Molecular Weight669.83 g/mol
Exact Mass669.13
IUPAC Name8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile
SMILESN#Cc1ccc2sc3ccc(-c4cc(-c5ccc6sc7ccc(C#N)cc7c6c5)cc(-c5ccc(-c6ccccc6)cc5C#N)c4)cc3c2c1
InChIInChI=1S/C45H23N3S2/c46-24-27-6-12-42-38(16-27)40-22-31(9-14-44(40)49-42)33-19-34(32-10-15-45-41(23-32)39-17-28(25-47)7-13-43(39)50-45)21-35(20-33)37-11-8-30(18-36(37)26-48)29-4-2-1-3-5-29/h1-23H
InChIKeyCLDDLIOBGKSYNL-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-(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
5-[3,5-di(dibenzothiophen-2-yl)phenyl]-2-phenylbenzonitrile
CID 146355406
8-[3-[3-cyano-4-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354830
8-[3-(8-cyanodibenzothiophen-3-yl)-5-(2-cyanophenyl)phenyl]dibenzothiophene-2-carbonitrile
CID 146354955
8-[3-[2-(2-cyanophenyl)phenyl]-5-dibenzothiophen-2-ylphenyl]dibenzothiophene-2-carbonitrile
CID 146354620
3-[2,5-di(dibenzothiophen-2-yl)phenyl]-5-phenylbenzonitrile
CID 146354226
2-[3-cyano-5-(9-phenylcarbazol-3-yl)phenyl]-5-(9-phenylcarbazol-3-yl)benzonitrile;6-[8-(6-isocyano-9-phenylcarbazol-3-yl)dibenzothiophen-2-yl]-9-phenylcarbazole-3-carbonitrile;6-[6-(6-isocyano-9-phenylcarbazol-3-yl)-9-phenylcarbazol-3-yl]-9-phenylcarbazole-3-carbonitrile;3-(9-phenylcarbazol-3-yl)-5-[4-(9-phenylcarbazol-3-yl)phenyl]benzonitrile
CID 158175031
4-(3-dibenzofuran-4-yl-5-dibenzothiophen-2-ylphenyl)benzene-1,3-dicarbonitrile
CID 146355148
3-(5-dibenzothiophen-2-yl-2-dibenzothiophen-3-ylphenyl)-5-phenylbenzonitrile
CID 146354841
4-[3-(7-cyanodibenzothiophen-2-yl)-5-dibenzothiophen-2-ylphenyl]-5-phenylbenzene-1,3-dicarbonitrile
CID 146354619
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
3-(2-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)-5-phenylbenzonitrile
CID 146354114

Frequently Asked Questions

What is the IUPAC name of 8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile?
The IUPAC name of 8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile (CID 146354019) is 8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile.
What is the SMILES notation for 8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile?
The canonical SMILES for 8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile is N#Cc1ccc2sc3ccc(-c4cc(-c5ccc6sc7ccc(C#N)cc7c6c5)cc(-c5ccc(-c6ccccc6)cc5C#N)c4)cc3c2c1.
What is the InChIKey of 8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile?
The InChIKey is CLDDLIOBGKSYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H23N3S2/c46-24-27-6-12-42-38(16-27)40-22-31(9-14-44(40)49-42)33-19-34(32-10-15-45-41(23-32)39-17-28(25-47)7-13-43(39)50-45)21-35(20-33)37-11-8-30(18-36(37)26-48)29-4-2-1-3-5-29/h1-23H.
What are the key properties of 8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile?
8-[3-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]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-(8-cyanodibenzothiophen-2-yl)-5-(2-cyano-4-phenylphenyl)phenyl]dibenzothiophene-2-carbonitrile is sourced from PubChem (CID 146354019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).