5-(2,6-dimethylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C26H19N3 — CID 118431332

About 5-(2,6-dimethylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

5-(2,6-dimethylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 118431332) has the molecular formula C26H19N3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 5-(2,6-dimethylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 5-(2,6-dimethylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• PubChem CID: 118431332
• Molecular Formula: C26H19N3
• Molecular Weight: 373.46 g/mol
• Exact Mass: 373.16
• IUPAC Name: 5-(2,6-dimethylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• SMILES: Cc1cccc(C)c1-c1ccc2c(n1)c1ccccc1n1c3ccccc3nc21
• InChI: InChI=1S/C26H19N3/c1-16-8-7-9-17(2)24(16)21-15-14-19-25(27-21)18-10-3-5-12-22(18)29-23-13-6-4-11-20(23)28-26(19)29/h3-15H,1-2H3
• InChIKey: MIZJUNGZXSKRJP-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.46
LogP ≤ 5	6.47
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 5-(2,6-dimethylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The IUPAC name of 5-(2,6-dimethylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 118431332) is 5-(2,6-dimethylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

What is the SMILES notation for 5-(2,6-dimethylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The canonical SMILES for 5-(2,6-dimethylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is Cc1cccc(C)c1-c1ccc2c(n1)c1ccccc1n1c3ccccc3nc21.

What is the InChIKey of 5-(2,6-dimethylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The InChIKey is MIZJUNGZXSKRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3/c1-16-8-7-9-17(2)24(16)21-15-14-19-25(27-21)18-10-3-5-12-22(18)29-23-13-6-4-11-20(23)28-26(19)29/h3-15H,1-2H3.

What are the key properties of 5-(2,6-dimethylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

5-(2,6-dimethylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 373.46 g/mol, XLogP of 6.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-dimethylphenyl)-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 118431332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).