2-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)benzonitrile

C23H12N2S2 — CID 145009901

IUPAC2-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)benzonitrile
SMILESN#Cc1ccccc1-n1c2c3ccccc3sc2c2sc3ccccc3c21
InChIInChI=1S/C23H12N2S2/c24-13-14-7-1-4-10-17(14)25-20-15-8-2-5-11-18(15)26-22(20)23-21(25)16-9-3-6-12-19(16)27-23/h1-12H
InChIKeyXNHTWZQAAJQODD-UHFFFAOYSA-N
MW380.50 g/mol
LogP7.08
Rot. Bonds1

About 2-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)benzonitrile

2-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)benzonitrile (PubChem CID 145009901) has the molecular formula C23H12N2S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)benzonitrile.

Molecular Properties

Compound Name2-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)benzonitrile
PubChem CID145009901
Molecular FormulaC23H12N2S2
Molecular Weight380.50 g/mol
Exact Mass380.04
IUPAC Name2-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)benzonitrile
SMILESN#Cc1ccccc1-n1c2c3ccccc3sc2c2sc3ccccc3c21
InChIInChI=1S/C23H12N2S2/c24-13-14-7-1-4-10-17(14)25-20-15-8-2-5-11-18(15)26-22(20)23-21(25)16-9-3-6-12-19(16)27-23/h1-12H
InChIKeyXNHTWZQAAJQODD-UHFFFAOYSA-N
XLogP7.08
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.50
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)benzonitrile with MolForge

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Related Compounds

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11-(4,6-diphenylpyrimidin-2-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
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Frequently Asked Questions

What is the IUPAC name of 2-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)benzonitrile?
The IUPAC name of 2-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)benzonitrile (CID 145009901) is 2-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)benzonitrile.
What is the SMILES notation for 2-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)benzonitrile?
The canonical SMILES for 2-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)benzonitrile is N#Cc1ccccc1-n1c2c3ccccc3sc2c2sc3ccccc3c21.
What is the InChIKey of 2-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)benzonitrile?
The InChIKey is XNHTWZQAAJQODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12N2S2/c24-13-14-7-1-4-10-17(14)25-20-15-8-2-5-11-18(15)26-22(20)23-21(25)16-9-3-6-12-19(16)27-23/h1-12H.
What are the key properties of 2-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)benzonitrile?
2-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)benzonitrile has a molecular weight of 380.50 g/mol, XLogP of 7.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)benzonitrile is sourced from PubChem (CID 145009901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).