19-ethyl-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

C28H21N — CID 154721679

About 19-ethyl-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene

19-ethyl-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (PubChem CID 154721679) has the molecular formula C28H21N and a molecular weight of 371.48 g/mol. Its IUPAC name is 19-ethyl-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 19-ethyl-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
• PubChem CID: 154721679
• Molecular Formula: C28H21N
• Molecular Weight: 371.48 g/mol
• Exact Mass: 371.17
• IUPAC Name: 19-ethyl-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
• SMILES: CCc1cccc2c1c(-c1ccccc1)c1c3ccccc3c3ccccc3n21
• InChI: InChI=1S/C28H21N/c1-2-19-13-10-18-25-26(19)27(20-11-4-3-5-12-20)28-23-16-7-6-14-21(23)22-15-8-9-17-24(22)29(25)28/h3-18H,2H2,1H3
• InChIKey: XHTPJPAFXGDDGC-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 4.41 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.48
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-ethyl-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The IUPAC name of 19-ethyl-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene (CID 154721679) is 19-ethyl-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene.

What is the SMILES notation for 19-ethyl-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The canonical SMILES for 19-ethyl-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is CCc1cccc2c1c(-c1ccccc1)c1c3ccccc3c3ccccc3n21.

What is the InChIKey of 19-ethyl-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

The InChIKey is XHTPJPAFXGDDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N/c1-2-19-13-10-18-25-26(19)27(20-11-4-3-5-12-20)28-23-16-7-6-14-21(23)22-15-8-9-17-24(22)29(25)28/h3-18H,2H2,1H3.

What are the key properties of 19-ethyl-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene?

19-ethyl-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene has a molecular weight of 371.48 g/mol, XLogP of 7.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 19-ethyl-21-phenyl-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene is sourced from PubChem (CID 154721679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).