26-tert-butyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24(29),25,27-tetradecaene-21-carbonitrile

C32H23N3 — CID 122393453

About 26-tert-butyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24(29),25,27-tetradecaene-21-carbonitrile

26-tert-butyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24(29),25,27-tetradecaene-21-carbonitrile (PubChem CID 122393453) has the molecular formula C32H23N3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 26-tert-butyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24(29),25,27-tetradecaene-21-carbonitrile.

Molecular Properties

• Compound Name: 26-tert-butyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24(29),25,27-tetradecaene-21-carbonitrile
• PubChem CID: 122393453
• Molecular Formula: C32H23N3
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.19
• IUPAC Name: 26-tert-butyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24(29),25,27-tetradecaene-21-carbonitrile
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C#N)ccc1c1nc3c4ccccc4c4ccccc4c3n21
• InChI: InChI=1S/C32H23N3/c1-32(2,3)20-13-15-28-27(17-20)26-16-19(18-33)12-14-25(26)31-34-29-23-10-6-4-8-21(23)22-9-5-7-11-24(22)30(29)35(28)31/h4-17H,1-3H3
• InChIKey: FSBNBZQHBQBARG-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 41.09 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-tert-butyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24(29),25,27-tetradecaene-21-carbonitrile?

The IUPAC name of 26-tert-butyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24(29),25,27-tetradecaene-21-carbonitrile (CID 122393453) is 26-tert-butyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24(29),25,27-tetradecaene-21-carbonitrile.

What is the SMILES notation for 26-tert-butyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24(29),25,27-tetradecaene-21-carbonitrile?

The canonical SMILES for 26-tert-butyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24(29),25,27-tetradecaene-21-carbonitrile is CC(C)(C)c1ccc2c(c1)c1cc(C#N)ccc1c1nc3c4ccccc4c4ccccc4c3n21.

What is the InChIKey of 26-tert-butyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24(29),25,27-tetradecaene-21-carbonitrile?

The InChIKey is FSBNBZQHBQBARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N3/c1-32(2,3)20-13-15-28-27(17-20)26-16-19(18-33)12-14-25(26)31-34-29-23-10-6-4-8-21(23)22-9-5-7-11-24(22)30(29)35(28)31/h4-17H,1-3H3.

What are the key properties of 26-tert-butyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24(29),25,27-tetradecaene-21-carbonitrile?

26-tert-butyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24(29),25,27-tetradecaene-21-carbonitrile has a molecular weight of 449.56 g/mol, XLogP of 8.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 26-tert-butyl-1,16-diazaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-2(15),3,5,7,9,11,13,16,18(23),19,21,24(29),25,27-tetradecaene-21-carbonitrile is sourced from PubChem (CID 122393453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).