2-[13-(dicyanomethylidene)-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-28-ylidene]propanedinitrile

C32H12N6 — CID 154936566

About 2-[13-(dicyanomethylidene)-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-28-ylidene]propanedinitrile

2-[13-(dicyanomethylidene)-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-28-ylidene]propanedinitrile (PubChem CID 154936566) has the molecular formula C32H12N6 and a molecular weight of 480.49 g/mol. Its IUPAC name is 2-[13-(dicyanomethylidene)-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-28-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[13-(dicyanomethylidene)-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-28-ylidene]propanedinitrile
• PubChem CID: 154936566
• Molecular Formula: C32H12N6
• Molecular Weight: 480.49 g/mol
• Exact Mass: 480.11
• IUPAC Name: 2-[13-(dicyanomethylidene)-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-28-ylidene]propanedinitrile
• SMILES: N#CC(C#N)=C1c2ccc3ccccc3c2-c2c1nnc1c2C(=C(C#N)C#N)c2ccc3ccccc3c2-1
• InChI: InChI=1S/C32H12N6/c33-13-19(14-34)25-23-11-9-18-6-2-4-8-22(18)28(23)32-29(25)30-27-21-7-3-1-5-17(21)10-12-24(27)26(20(15-35)16-36)31(30)37-38-32/h1-12H
• InChIKey: MHGJFFWCKNSIEC-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 120.94 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.49
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[13-(dicyanomethylidene)-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-28-ylidene]propanedinitrile?

The IUPAC name of 2-[13-(dicyanomethylidene)-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-28-ylidene]propanedinitrile (CID 154936566) is 2-[13-(dicyanomethylidene)-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-28-ylidene]propanedinitrile.

What is the SMILES notation for 2-[13-(dicyanomethylidene)-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-28-ylidene]propanedinitrile?

The canonical SMILES for 2-[13-(dicyanomethylidene)-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-28-ylidene]propanedinitrile is N#CC(C#N)=C1c2ccc3ccccc3c2-c2c1nnc1c2C(=C(C#N)C#N)c2ccc3ccccc3c2-1.

What is the InChIKey of 2-[13-(dicyanomethylidene)-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-28-ylidene]propanedinitrile?

The InChIKey is MHGJFFWCKNSIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12N6/c33-13-19(14-34)25-23-11-9-18-6-2-4-8-22(18)28(23)32-29(25)30-27-21-7-3-1-5-17(21)10-12-24(27)26(20(15-35)16-36)31(30)37-38-32/h1-12H.

What are the key properties of 2-[13-(dicyanomethylidene)-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-28-ylidene]propanedinitrile?

2-[13-(dicyanomethylidene)-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-28-ylidene]propanedinitrile has a molecular weight of 480.49 g/mol, XLogP of 6.44, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[13-(dicyanomethylidene)-15,16-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1,3(12),4,6,8,10,14,16,18(27),19,21,23,25-tridecaen-28-ylidene]propanedinitrile is sourced from PubChem (CID 154936566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).