9-(9-cyanothioxanthen-9-yl)thioxanthene-9-carbonitrile

C28H16N2S2 — CID 57262147

IUPAC9-(9-cyanothioxanthen-9-yl)thioxanthene-9-carbonitrile
SMILESN#CC1(C2(C#N)c3ccccc3Sc3ccccc32)c2ccccc2Sc2ccccc21
InChIInChI=1S/C28H16N2S2/c29-17-27(19-9-1-5-13-23(19)31-24-14-6-2-10-20(24)27)28(18-30)21-11-3-7-15-25(21)32-26-16-8-4-12-22(26)28/h1-16H
InChIKeyJHPYMFPWXYZATF-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.94
Rot. Bonds1

About 9-(9-cyanothioxanthen-9-yl)thioxanthene-9-carbonitrile

9-(9-cyanothioxanthen-9-yl)thioxanthene-9-carbonitrile (PubChem CID 57262147) has the molecular formula C28H16N2S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 9-(9-cyanothioxanthen-9-yl)thioxanthene-9-carbonitrile.

Molecular Properties

Compound Name9-(9-cyanothioxanthen-9-yl)thioxanthene-9-carbonitrile
PubChem CID57262147
Molecular FormulaC28H16N2S2
Molecular Weight444.58 g/mol
Exact Mass444.08
IUPAC Name9-(9-cyanothioxanthen-9-yl)thioxanthene-9-carbonitrile
SMILESN#CC1(C2(C#N)c3ccccc3Sc3ccccc32)c2ccccc2Sc2ccccc21
InChIInChI=1S/C28H16N2S2/c29-17-27(19-9-1-5-13-23(19)31-24-14-6-2-10-20(24)27)28(18-30)21-11-3-7-15-25(21)32-26-16-8-4-12-22(26)28/h1-16H
InChIKeyJHPYMFPWXYZATF-UHFFFAOYSA-N
XLogP6.94
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-(9-cyanothioxanthen-9-yl)thioxanthene-9-carbonitrile?
The IUPAC name of 9-(9-cyanothioxanthen-9-yl)thioxanthene-9-carbonitrile (CID 57262147) is 9-(9-cyanothioxanthen-9-yl)thioxanthene-9-carbonitrile.
What is the SMILES notation for 9-(9-cyanothioxanthen-9-yl)thioxanthene-9-carbonitrile?
The canonical SMILES for 9-(9-cyanothioxanthen-9-yl)thioxanthene-9-carbonitrile is N#CC1(C2(C#N)c3ccccc3Sc3ccccc32)c2ccccc2Sc2ccccc21.
What is the InChIKey of 9-(9-cyanothioxanthen-9-yl)thioxanthene-9-carbonitrile?
The InChIKey is JHPYMFPWXYZATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16N2S2/c29-17-27(19-9-1-5-13-23(19)31-24-14-6-2-10-20(24)27)28(18-30)21-11-3-7-15-25(21)32-26-16-8-4-12-22(26)28/h1-16H.
What are the key properties of 9-(9-cyanothioxanthen-9-yl)thioxanthene-9-carbonitrile?
9-(9-cyanothioxanthen-9-yl)thioxanthene-9-carbonitrile has a molecular weight of 444.58 g/mol, XLogP of 6.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(9-cyanothioxanthen-9-yl)thioxanthene-9-carbonitrile is sourced from PubChem (CID 57262147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).