12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-3,4,5,6-tetracarbonitrile

C25H9N5 — CID 139436094

IUPAC12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-3,4,5,6-tetracarbonitrile
SMILESN#Cc1c(C#N)c(C#N)c2c3ccc4ccccc4c3c3ncccc3c2c1C#N
InChIInChI=1S/C25H9N5/c26-10-18-19(11-27)21(13-29)23-17-6-3-9-30-25(17)24-15-5-2-1-4-14(15)7-8-16(24)22(23)20(18)12-28/h1-9H
InChIKeyXGAFBCWZMBMECS-UHFFFAOYSA-N
MW379.38 g/mol
LogP5.18
Rot. Bonds

About 12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-3,4,5,6-tetracarbonitrile

12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-3,4,5,6-tetracarbonitrile (PubChem CID 139436094) has the molecular formula C25H9N5 and a molecular weight of 379.38 g/mol. Its IUPAC name is 12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-3,4,5,6-tetracarbonitrile.

Molecular Properties

Compound Name12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-3,4,5,6-tetracarbonitrile
PubChem CID139436094
Molecular FormulaC25H9N5
Molecular Weight379.38 g/mol
Exact Mass379.09
IUPAC Name12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-3,4,5,6-tetracarbonitrile
SMILESN#Cc1c(C#N)c(C#N)c2c3ccc4ccccc4c3c3ncccc3c2c1C#N
InChIInChI=1S/C25H9N5/c26-10-18-19(11-27)21(13-29)23-17-6-3-9-30-25(17)24-15-5-2-1-4-14(15)7-8-16(24)22(23)20(18)12-28/h1-9H
InChIKeyXGAFBCWZMBMECS-UHFFFAOYSA-N
XLogP5.18
TPSA108.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.38
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-3,4,5,6-tetracarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-3,4,5,6-tetracarbonitrile?
The IUPAC name of 12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-3,4,5,6-tetracarbonitrile (CID 139436094) is 12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-3,4,5,6-tetracarbonitrile.
What is the SMILES notation for 12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-3,4,5,6-tetracarbonitrile?
The canonical SMILES for 12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-3,4,5,6-tetracarbonitrile is N#Cc1c(C#N)c(C#N)c2c3ccc4ccccc4c3c3ncccc3c2c1C#N.
What is the InChIKey of 12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-3,4,5,6-tetracarbonitrile?
The InChIKey is XGAFBCWZMBMECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H9N5/c26-10-18-19(11-27)21(13-29)23-17-6-3-9-30-25(17)24-15-5-2-1-4-14(15)7-8-16(24)22(23)20(18)12-28/h1-9H.
What are the key properties of 12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-3,4,5,6-tetracarbonitrile?
12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-3,4,5,6-tetracarbonitrile has a molecular weight of 379.38 g/mol, XLogP of 5.18, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene-3,4,5,6-tetracarbonitrile is sourced from PubChem (CID 139436094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).