2-[2,6-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile

C32H30N4O — CID 21097616

About 2-[2,6-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile

2-[2,6-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile (PubChem CID 21097616) has the molecular formula C32H30N4O and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-[2,6-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[2,6-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile
• PubChem CID: 21097616
• Molecular Formula: C32H30N4O
• Molecular Weight: 486.62 g/mol
• Exact Mass: 486.24
• IUPAC Name: 2-[2,6-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile
• SMILES: N#CC(C#N)=C1C=C(c2cc3c4c(c2)CCCN4CCC3)OC(c2cc3c4c(c2)CCCN4CCC3)=C1
• InChI: InChI=1S/C32H30N4O/c33-19-28(20-34)25-17-29(26-13-21-5-1-9-35-10-2-6-22(14-26)31(21)35)37-30(18-25)27-15-23-7-3-11-36-12-4-8-24(16-27)32(23)36/h13-18H,1-12H2
• InChIKey: GLCCZGUBPFUFLV-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 63.29 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.62
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile?

The IUPAC name of 2-[2,6-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile (CID 21097616) is 2-[2,6-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile.

What is the SMILES notation for 2-[2,6-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile?

The canonical SMILES for 2-[2,6-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile is N#CC(C#N)=C1C=C(c2cc3c4c(c2)CCCN4CCC3)OC(c2cc3c4c(c2)CCCN4CCC3)=C1.

What is the InChIKey of 2-[2,6-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile?

The InChIKey is GLCCZGUBPFUFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N4O/c33-19-28(20-34)25-17-29(26-13-21-5-1-9-35-10-2-6-22(14-26)31(21)35)37-30(18-25)27-15-23-7-3-11-36-12-4-8-24(16-27)32(23)36/h13-18H,1-12H2.

What are the key properties of 2-[2,6-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile?

2-[2,6-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile has a molecular weight of 486.62 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-bis(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)pyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 21097616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).