11-methyl-3-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-10-carbonitrile

C27H16N2 — CID 163682115

About 11-methyl-3-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-10-carbonitrile

11-methyl-3-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-10-carbonitrile (PubChem CID 163682115) has the molecular formula C27H16N2 and a molecular weight of 368.44 g/mol. Its IUPAC name is 11-methyl-3-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-10-carbonitrile.

Molecular Properties

• Compound Name: 11-methyl-3-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-10-carbonitrile
• PubChem CID: 163682115
• Molecular Formula: C27H16N2
• Molecular Weight: 368.44 g/mol
• Exact Mass: 368.13
• IUPAC Name: 11-methyl-3-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-10-carbonitrile
• SMILES: Cc1cc2c(cc1C#N)c1cccnc1c1c3ccccc3c3ccccc3c21
• InChI: InChI=1S/C27H16N2/c1-16-13-24-23(14-17(16)15-28)22-11-6-12-29-27(22)26-21-10-5-3-8-19(21)18-7-2-4-9-20(18)25(24)26/h2-14H,1H3
• InChIKey: JLRPUXCBXVHMOM-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 36.68 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.44
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-methyl-3-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-10-carbonitrile?

The IUPAC name of 11-methyl-3-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-10-carbonitrile (CID 163682115) is 11-methyl-3-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-10-carbonitrile.

What is the SMILES notation for 11-methyl-3-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-10-carbonitrile?

The canonical SMILES for 11-methyl-3-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-10-carbonitrile is Cc1cc2c(cc1C#N)c1cccnc1c1c3ccccc3c3ccccc3c21.

What is the InChIKey of 11-methyl-3-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-10-carbonitrile?

The InChIKey is JLRPUXCBXVHMOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N2/c1-16-13-24-23(14-17(16)15-28)22-11-6-12-29-27(22)26-21-10-5-3-8-19(21)18-7-2-4-9-20(18)25(24)26/h2-14H,1H3.

What are the key properties of 11-methyl-3-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-10-carbonitrile?

11-methyl-3-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-10-carbonitrile has a molecular weight of 368.44 g/mol, XLogP of 7.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-methyl-3-azahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene-10-carbonitrile is sourced from PubChem (CID 163682115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).