7-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]dibenzothiophene-3-carbonitrile

C33H23NS — CID 101366723

IUPAC7-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]dibenzothiophene-3-carbonitrile
SMILESCCc1ccc(C#Cc2ccc(C#Cc3ccc4c(c3)sc3cc(C#N)ccc34)cc2CC)cc1
InChIInChI=1S/C33H23NS/c1-3-23-5-7-24(8-6-23)11-15-29-16-12-25(19-28(29)4-2)9-10-26-13-17-30-31-18-14-27(22-34)21-33(31)35-32(30)20-26/h5-8,12-14,16-21H,3-4H2,1-2H3
InChIKeyOWZRFGPCZNZEBW-UHFFFAOYSA-N
MW465.62 g/mol
LogP7.85
Rot. Bonds2

About 7-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]dibenzothiophene-3-carbonitrile

7-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]dibenzothiophene-3-carbonitrile (PubChem CID 101366723) has the molecular formula C33H23NS and a molecular weight of 465.62 g/mol. Its IUPAC name is 7-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]dibenzothiophene-3-carbonitrile.

Molecular Properties

Compound Name7-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]dibenzothiophene-3-carbonitrile
PubChem CID101366723
Molecular FormulaC33H23NS
Molecular Weight465.62 g/mol
Exact Mass465.16
IUPAC Name7-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]dibenzothiophene-3-carbonitrile
SMILESCCc1ccc(C#Cc2ccc(C#Cc3ccc4c(c3)sc3cc(C#N)ccc34)cc2CC)cc1
InChIInChI=1S/C33H23NS/c1-3-23-5-7-24(8-6-23)11-15-29-16-12-25(19-28(29)4-2)9-10-26-13-17-30-31-18-14-27(22-34)21-33(31)35-32(30)20-26/h5-8,12-14,16-21H,3-4H2,1-2H3
InChIKeyOWZRFGPCZNZEBW-UHFFFAOYSA-N
XLogP7.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-ethyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 101015043
4-[2-(4-butylphenyl)ethynyl]-2-ethyl-1-[2-(4-propylphenyl)ethynyl]benzene
CID 101009972
7-fluorodibenzothiophene-3-carbonitrile
CID 50993107
5-butyl-2-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-1,3-difluorobenzene
CID 170900221
4-[2-[6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]benzonitrile
CID 139851337
2-ethyl-3-hydroxy-1-benzothiophene-6-carbonitrile
CID 130792165
4-ethylbenzonitrile;fluoromethane
CID 143083977
4-[2-(6-ethyl-1-fluoronaphthalen-2-yl)ethynyl]-2-fluorobenzonitrile
CID 139851411
1-[2-[4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]-2,3-difluoro-4-methylbenzene
CID 22112244
4-[2-[2-fluoro-4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 54294239
4-(N-[6-(N-(4-cyanophenyl)-4-ethylanilino)-3,8-diethylpyren-1-yl]-4-ethylanilino)benzonitrile
CID 88561095
6-[2-(4-ethylphenyl)ethynyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethynyl]naphthalene
CID 139850630

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]dibenzothiophene-3-carbonitrile?
The IUPAC name of 7-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]dibenzothiophene-3-carbonitrile (CID 101366723) is 7-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]dibenzothiophene-3-carbonitrile.
What is the SMILES notation for 7-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]dibenzothiophene-3-carbonitrile?
The canonical SMILES for 7-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]dibenzothiophene-3-carbonitrile is CCc1ccc(C#Cc2ccc(C#Cc3ccc4c(c3)sc3cc(C#N)ccc34)cc2CC)cc1.
What is the InChIKey of 7-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]dibenzothiophene-3-carbonitrile?
The InChIKey is OWZRFGPCZNZEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23NS/c1-3-23-5-7-24(8-6-23)11-15-29-16-12-25(19-28(29)4-2)9-10-26-13-17-30-31-18-14-27(22-34)21-33(31)35-32(30)20-26/h5-8,12-14,16-21H,3-4H2,1-2H3.
What are the key properties of 7-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]dibenzothiophene-3-carbonitrile?
7-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]dibenzothiophene-3-carbonitrile has a molecular weight of 465.62 g/mol, XLogP of 7.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-ethyl-4-[2-(4-ethylphenyl)ethynyl]phenyl]ethynyl]dibenzothiophene-3-carbonitrile is sourced from PubChem (CID 101366723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).