2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile

C50H28N2S2 — CID 146355461

IUPAC2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2cc(-c3ccc4c(c3)sc3ccccc34)cc(-c3ccc4sc5ccccc5c4c3)c2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C50H28N2S2/c51-29-33-9-1-3-11-41(33)39-24-38(25-40(26-39)42-12-4-2-10-34(42)30-52)37-22-35(31-18-20-49-46(27-31)44-14-6-8-16-48(44)53-49)21-36(23-37)32-17-19-45-43-13-5-7-15-47(43)54-50(45)28-32/h1-28H
InChIKeyYYSJTNXMDJQVQS-UHFFFAOYSA-N
MW720.92 g/mol
LogP14.50
Rot. Bonds5

About 2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile

2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile (PubChem CID 146355461) has the molecular formula C50H28N2S2 and a molecular weight of 720.92 g/mol. Its IUPAC name is 2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile
PubChem CID146355461
Molecular FormulaC50H28N2S2
Molecular Weight720.92 g/mol
Exact Mass720.17
IUPAC Name2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile
SMILESN#Cc1ccccc1-c1cc(-c2cc(-c3ccc4c(c3)sc3ccccc34)cc(-c3ccc4sc5ccccc5c4c3)c2)cc(-c2ccccc2C#N)c1
InChIInChI=1S/C50H28N2S2/c51-29-33-9-1-3-11-41(33)39-24-38(25-40(26-39)42-12-4-2-10-34(42)30-52)37-22-35(31-18-20-49-46(27-31)44-14-6-8-16-48(44)53-49)21-36(23-37)32-17-19-45-43-13-5-7-15-47(43)54-50(45)28-32/h1-28H
InChIKeyYYSJTNXMDJQVQS-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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile?
The IUPAC name of 2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile (CID 146355461) is 2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile.
What is the SMILES notation for 2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile?
The canonical SMILES for 2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile is N#Cc1ccccc1-c1cc(-c2cc(-c3ccc4c(c3)sc3ccccc34)cc(-c3ccc4sc5ccccc5c4c3)c2)cc(-c2ccccc2C#N)c1.
What is the InChIKey of 2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile?
The InChIKey is YYSJTNXMDJQVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28N2S2/c51-29-33-9-1-3-11-41(33)39-24-38(25-40(26-39)42-12-4-2-10-34(42)30-52)37-22-35(31-18-20-49-46(27-31)44-14-6-8-16-48(44)53-49)21-36(23-37)32-17-19-45-43-13-5-7-15-47(43)54-50(45)28-32/h1-28H.
What are the key properties of 2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile?
2-[3-(2-cyanophenyl)-5-(3-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)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-dibenzothiophen-2-yl-5-dibenzothiophen-3-ylphenyl)phenyl]benzonitrile is sourced from PubChem (CID 146355461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).