6-(3-methylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene

C32H21N3 — CID 45278602

About 6-(3-methylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene

6-(3-methylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene (PubChem CID 45278602) has the molecular formula C32H21N3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 6-(3-methylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene.

Molecular Properties

• Compound Name: 6-(3-methylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
• PubChem CID: 45278602
• Molecular Formula: C32H21N3
• Molecular Weight: 447.54 g/mol
• Exact Mass: 447.17
• IUPAC Name: 6-(3-methylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene
• SMILES: Cc1cccc(-c2nc3ccc4c(-c5ccccc5)nc(-c5ccccc5)c5ccc(n2)c3c45)c1
• InChI: InChI=1S/C32H21N3/c1-20-9-8-14-23(19-20)32-33-26-17-15-24-28-25(16-18-27(34-32)29(26)28)31(22-12-6-3-7-13-22)35-30(24)21-10-4-2-5-11-21/h2-19H,1H3
• InChIKey: PNGQVEUPZRHZKS-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.54
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?

The IUPAC name of 6-(3-methylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene (CID 45278602) is 6-(3-methylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene.

What is the SMILES notation for 6-(3-methylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?

The canonical SMILES for 6-(3-methylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene is Cc1cccc(-c2nc3ccc4c(-c5ccccc5)nc(-c5ccccc5)c5ccc(n2)c3c45)c1.

What is the InChIKey of 6-(3-methylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?

The InChIKey is PNGQVEUPZRHZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N3/c1-20-9-8-14-23(19-20)32-33-26-17-15-24-28-25(16-18-27(34-32)29(26)28)31(22-12-6-3-7-13-22)35-30(24)21-10-4-2-5-11-21/h2-19H,1H3.

What are the key properties of 6-(3-methylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene?

6-(3-methylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene has a molecular weight of 447.54 g/mol, XLogP of 8.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-methylphenyl)-12,14-diphenyl-5,7,13-triazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),5,7,9,11,13-octaene is sourced from PubChem (CID 45278602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).