2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile

C50H28N2S2 — CID 146354734

IUPAC2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2cc(-c3cccc4sc5ccccc5c34)cc(-c3cccc4sc5ccccc5c34)c2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C50H28N2S2/c51-29-31-11-1-3-13-39(31)35-23-33(24-36(27-35)40-14-4-2-12-32(40)30-52)34-25-37(41-17-9-21-47-49(41)43-15-5-7-19-45(43)53-47)28-38(26-34)42-18-10-22-48-50(42)44-16-6-8-20-46(44)54-48/h1-28H
InChIKeyBTPRDCNZZMVRHP-UHFFFAOYSA-N
MW720.92 g/mol
LogP14.50
Rot. Bonds5

About 2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile

2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile (PubChem CID 146354734) has the molecular formula C50H28N2S2 and a molecular weight of 720.92 g/mol. Its IUPAC name is 2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile
PubChem CID146354734
Molecular FormulaC50H28N2S2
Molecular Weight720.92 g/mol
Exact Mass720.17
IUPAC Name2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2cc(-c3cccc4sc5ccccc5c34)cc(-c3cccc4sc5ccccc5c34)c2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C50H28N2S2/c51-29-31-11-1-3-13-39(31)35-23-33(24-36(27-35)40-14-4-2-12-32(40)30-52)34-25-37(41-17-9-21-47-49(41)43-15-5-7-19-45(43)53-47)28-38(26-34)42-18-10-22-48-50(42)44-16-6-8-20-46(44)54-48/h1-28H
InChIKeyBTPRDCNZZMVRHP-UHFFFAOYSA-N
XLogP14.50
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.92
LogP ≤ 514.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile
CID 146354936
2-(3-dibenzothiophen-1-yl-5-dibenzothiophen-2-ylphenyl)benzonitrile
CID 146355471
2-[3,5-di(dibenzothiophen-1-yl)-4-phenylphenyl]benzonitrile
CID 146354938
2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-3-yl)phenyl]phenyl]benzonitrile
CID 146355434
2-[2-(5-dibenzothiophen-1-yl-2-dibenzothiophen-2-ylphenyl)phenyl]benzonitrile
CID 146354847
2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile
CID 146355461
2-[2-[3,5-di(dibenzothiophen-2-yl)phenyl]phenyl]benzonitrile
CID 146354834
4-(3-dibenzothiophen-1-ylphenyl)-6-(3-dibenzothiophen-1-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 171583431
1-(3-chloro-5-phenylphenyl)dibenzothiophene
CID 175911263
2-[3,5-di(dibenzothiophen-2-yl)-4-phenylphenyl]benzonitrile
CID 156567011
1-phenyldibenzothiophene;hydrobromide
CID 174679709
4,6-bis(3-dibenzothiophen-1-ylphenyl)-2-phenylpyrimidine
CID 139304929

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile?
The IUPAC name of 2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile (CID 146354734) is 2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile is N#Cc1ccccc1-c1cc(-c2cc(-c3cccc4sc5ccccc5c34)cc(-c3cccc4sc5ccccc5c34)c2)cc(-c2ccccc2C#N)c1.
What is the InChIKey of 2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile?
The InChIKey is BTPRDCNZZMVRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N2S2/c51-29-31-11-1-3-13-39(31)35-23-33(24-36(27-35)40-14-4-2-12-32(40)30-52)34-25-37(41-17-9-21-47-49(41)43-15-5-7-19-45(43)53-47)28-38(26-34)42-18-10-22-48-50(42)44-16-6-8-20-46(44)54-48/h1-28H.
What are the key properties of 2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile?
2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile has a molecular weight of 720.92 g/mol, XLogP of 14.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyanophenyl)-5-[3,5-di(dibenzothiophen-1-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 146354734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).