22-(3-phenylphenyl)-14,22,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene

C33H21N3 — CID 135212575

About 22-(3-phenylphenyl)-14,22,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene

22-(3-phenylphenyl)-14,22,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene (PubChem CID 135212575) has the molecular formula C33H21N3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 22-(3-phenylphenyl)-14,22,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene.

Molecular Properties

• Compound Name: 22-(3-phenylphenyl)-14,22,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene
• PubChem CID: 135212575
• Molecular Formula: C33H21N3
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.17
• IUPAC Name: 22-(3-phenylphenyl)-14,22,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene
• SMILES: c1ccc(-c2cccc(-n3c4ccccc4c4c3nc3c5ccccc5c5ccccc5n34)c2)cc1
• InChI: InChI=1S/C33H21N3/c1-2-11-22(12-3-1)23-13-10-14-24(21-23)35-30-20-9-7-18-28(30)31-33(35)34-32-27-17-5-4-15-25(27)26-16-6-8-19-29(26)36(31)32/h1-21H
• InChIKey: HXVFWDJGFRSVKV-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 22.23 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	8.40
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 22-(3-phenylphenyl)-14,22,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene?

The IUPAC name of 22-(3-phenylphenyl)-14,22,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene (CID 135212575) is 22-(3-phenylphenyl)-14,22,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene.

What is the SMILES notation for 22-(3-phenylphenyl)-14,22,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene?

The canonical SMILES for 22-(3-phenylphenyl)-14,22,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene is c1ccc(-c2cccc(-n3c4ccccc4c4c3nc3c5ccccc5c5ccccc5n34)c2)cc1.

What is the InChIKey of 22-(3-phenylphenyl)-14,22,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene?

The InChIKey is HXVFWDJGFRSVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N3/c1-2-11-22(12-3-1)23-13-10-14-24(21-23)35-30-20-9-7-18-28(30)31-33(35)34-32-27-17-5-4-15-25(27)26-16-6-8-19-29(26)36(31)32/h1-21H.

What are the key properties of 22-(3-phenylphenyl)-14,22,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene?

22-(3-phenylphenyl)-14,22,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene has a molecular weight of 459.55 g/mol, XLogP of 8.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(3-phenylphenyl)-14,22,24-triazahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene is sourced from PubChem (CID 135212575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).