3,5-diphenyl-6,8-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene

C31H20N2 — CID 139436104

About 3,5-diphenyl-6,8-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene

3,5-diphenyl-6,8-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene (PubChem CID 139436104) has the molecular formula C31H20N2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 3,5-diphenyl-6,8-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 3,5-diphenyl-6,8-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene
• PubChem CID: 139436104
• Molecular Formula: C31H20N2
• Molecular Weight: 420.52 g/mol
• Exact Mass: 420.16
• IUPAC Name: 3,5-diphenyl-6,8-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)n3c4ncccc4c4c5ccccc5ccc4c23)cc1
• InChI: InChI=1S/C31H20N2/c1-3-10-21(11-4-1)27-20-28(23-13-5-2-6-14-23)33-30(27)25-18-17-22-12-7-8-15-24(22)29(25)26-16-9-19-32-31(26)33/h1-20H
• InChIKey: ZJENBFHGYHDHRF-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.52
LogP ≤ 5	8.13
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 3,5-diphenyl-6,8-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene?

The IUPAC name of 3,5-diphenyl-6,8-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene (CID 139436104) is 3,5-diphenyl-6,8-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene.

What is the SMILES notation for 3,5-diphenyl-6,8-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene?

The canonical SMILES for 3,5-diphenyl-6,8-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene is c1ccc(-c2cc(-c3ccccc3)n3c4ncccc4c4c5ccccc5ccc4c23)cc1.

What is the InChIKey of 3,5-diphenyl-6,8-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene?

The InChIKey is ZJENBFHGYHDHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N2/c1-3-10-21(11-4-1)27-20-28(23-13-5-2-6-14-23)33-30(27)25-18-17-22-12-7-8-15-24(22)29(25)26-16-9-19-32-31(26)33/h1-20H.

What are the key properties of 3,5-diphenyl-6,8-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene?

3,5-diphenyl-6,8-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene has a molecular weight of 420.52 g/mol, XLogP of 8.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diphenyl-6,8-diazapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2,4,7(12),8,10,14,16,18,20-decaene is sourced from PubChem (CID 139436104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).