9-phenyl-9,15,18,21-tetrazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19(24),20,22-undecaene

C26H16N4 — CID 159401186

About 9-phenyl-9,15,18,21-tetrazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19(24),20,22-undecaene

9-phenyl-9,15,18,21-tetrazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19(24),20,22-undecaene (PubChem CID 159401186) has the molecular formula C26H16N4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 9-phenyl-9,15,18,21-tetrazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19(24),20,22-undecaene.

Molecular Properties

• Compound Name: 9-phenyl-9,15,18,21-tetrazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19(24),20,22-undecaene
• PubChem CID: 159401186
• Molecular Formula: C26H16N4
• Molecular Weight: 384.44 g/mol
• Exact Mass: 384.14
• IUPAC Name: 9-phenyl-9,15,18,21-tetrazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19(24),20,22-undecaene
• SMILES: c1ccc(-n2c3ccccc3c3c4c5ccncc5n5ccnc5c4ccc32)cc1
• InChI: InChI=1S/C26H16N4/c1-2-6-17(7-3-1)30-21-9-5-4-8-18(21)25-22(30)11-10-20-24(25)19-12-13-27-16-23(19)29-15-14-28-26(20)29/h1-16H
• InChIKey: YQVPNIRINGNUHU-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	384.44
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-9,15,18,21-tetrazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19(24),20,22-undecaene?

The IUPAC name of 9-phenyl-9,15,18,21-tetrazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19(24),20,22-undecaene (CID 159401186) is 9-phenyl-9,15,18,21-tetrazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19(24),20,22-undecaene.

What is the SMILES notation for 9-phenyl-9,15,18,21-tetrazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19(24),20,22-undecaene?

The canonical SMILES for 9-phenyl-9,15,18,21-tetrazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19(24),20,22-undecaene is c1ccc(-n2c3ccccc3c3c4c5ccncc5n5ccnc5c4ccc32)cc1.

What is the InChIKey of 9-phenyl-9,15,18,21-tetrazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19(24),20,22-undecaene?

The InChIKey is YQVPNIRINGNUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N4/c1-2-6-17(7-3-1)30-21-9-5-4-8-18(21)25-22(30)11-10-20-24(25)19-12-13-27-16-23(19)29-15-14-28-26(20)29/h1-16H.

What are the key properties of 9-phenyl-9,15,18,21-tetrazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19(24),20,22-undecaene?

9-phenyl-9,15,18,21-tetrazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19(24),20,22-undecaene has a molecular weight of 384.44 g/mol, XLogP of 6.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-9,15,18,21-tetrazahexacyclo[11.11.0.02,10.03,8.014,18.019,24]tetracosa-1(13),2(10),3,5,7,11,14,16,19(24),20,22-undecaene is sourced from PubChem (CID 159401186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).