8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene-7-carbonitrile

C25H17N3 — CID 58411190

About 8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene-7-carbonitrile

8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene-7-carbonitrile (PubChem CID 58411190) has the molecular formula C25H17N3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene-7-carbonitrile.

Molecular Properties

• Compound Name: 8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene-7-carbonitrile
• PubChem CID: 58411190
• Molecular Formula: C25H17N3
• Molecular Weight: 359.43 g/mol
• Exact Mass: 359.14
• IUPAC Name: 8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene-7-carbonitrile
• SMILES: Cn1ccc2ccc3c4ccc5c(ccc6cc(C#N)n(C)c65)c4ccc3c21
• InChI: InChI=1S/C25H17N3/c1-27-12-11-15-3-5-20-18-8-10-23-21(19(18)7-9-22(20)24(15)27)6-4-16-13-17(14-26)28(2)25(16)23/h3-13H,1-2H3
• InChIKey: BUWSGNFDYXYITB-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 33.65 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.43
LogP ≤ 5	6.00
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 8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene-7-carbonitrile?

The IUPAC name of 8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene-7-carbonitrile (CID 58411190) is 8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene-7-carbonitrile.

What is the SMILES notation for 8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene-7-carbonitrile?

The canonical SMILES for 8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene-7-carbonitrile is Cn1ccc2ccc3c4ccc5c(ccc6cc(C#N)n(C)c65)c4ccc3c21.

What is the InChIKey of 8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene-7-carbonitrile?

The InChIKey is BUWSGNFDYXYITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3/c1-27-12-11-15-3-5-20-18-8-10-23-21(19(18)7-9-22(20)24(15)27)6-4-16-13-17(14-26)28(2)25(16)23/h3-13H,1-2H3.

What are the key properties of 8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene-7-carbonitrile?

8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene-7-carbonitrile has a molecular weight of 359.43 g/mol, XLogP of 6.00, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,20-dimethyl-8,20-diazahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene-7-carbonitrile is sourced from PubChem (CID 58411190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).