10-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14-dicarbonitrile

C26H13N3 — CID 139436416

IUPAC10-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14-dicarbonitrile
SMILESN#Cc1cc2c3ccc4ccccc4c3c3cc4ccccc4n3c2cc1C#N
InChIInChI=1S/C26H13N3/c27-14-18-11-22-21-10-9-16-5-1-3-7-20(16)26(21)25-12-17-6-2-4-8-23(17)29(25)24(22)13-19(18)15-28/h1-13H
InChIKeyZUDFMYVKCYFGIM-UHFFFAOYSA-N
MW367.41 g/mol
LogP6.30
Rot. Bonds

About 10-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14-dicarbonitrile

10-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14-dicarbonitrile (PubChem CID 139436416) has the molecular formula C26H13N3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 10-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14-dicarbonitrile.

Molecular Properties

Compound Name10-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14-dicarbonitrile
PubChem CID139436416
Molecular FormulaC26H13N3
Molecular Weight367.41 g/mol
Exact Mass367.11
IUPAC Name10-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14-dicarbonitrile
SMILESN#Cc1cc2c3ccc4ccccc4c3c3cc4ccccc4n3c2cc1C#N
InChIInChI=1S/C26H13N3/c27-14-18-11-22-21-10-9-16-5-1-3-7-20(16)26(21)25-12-17-6-2-4-8-23(17)29(25)24(22)13-19(18)15-28/h1-13H
InChIKeyZUDFMYVKCYFGIM-UHFFFAOYSA-N
XLogP6.30
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.41
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14-dicarbonitrile?
The IUPAC name of 10-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14-dicarbonitrile (CID 139436416) is 10-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14-dicarbonitrile.
What is the SMILES notation for 10-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14-dicarbonitrile?
The canonical SMILES for 10-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14-dicarbonitrile is N#Cc1cc2c3ccc4ccccc4c3c3cc4ccccc4n3c2cc1C#N.
What is the InChIKey of 10-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14-dicarbonitrile?
The InChIKey is ZUDFMYVKCYFGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13N3/c27-14-18-11-22-21-10-9-16-5-1-3-7-20(16)26(21)25-12-17-6-2-4-8-23(17)29(25)24(22)13-19(18)15-28/h1-13H.
What are the key properties of 10-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14-dicarbonitrile?
10-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14-dicarbonitrile has a molecular weight of 367.41 g/mol, XLogP of 6.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene-13,14-dicarbonitrile is sourced from PubChem (CID 139436416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).