9-(3,5-diphenylphenyl)-9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene

C38H23N — CID 164845628

About 9-(3,5-diphenylphenyl)-9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene

9-(3,5-diphenylphenyl)-9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene (PubChem CID 164845628) has the molecular formula C38H23N and a molecular weight of 493.61 g/mol. Its IUPAC name is 9-(3,5-diphenylphenyl)-9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene.

Molecular Properties

• Compound Name: 9-(3,5-diphenylphenyl)-9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
• PubChem CID: 164845628
• Molecular Formula: C38H23N
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.18
• IUPAC Name: 9-(3,5-diphenylphenyl)-9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-n3c4cccc5c6cccc7ccc8ccc3c(c8c76)c54)c2)cc1
• InChI: InChI=1S/C38H23N/c1-3-9-24(10-4-1)28-21-29(25-11-5-2-6-12-25)23-30(22-28)39-33-16-8-15-32-31-14-7-13-26-17-18-27-19-20-34(39)38(37(32)33)36(27)35(26)31/h1-23H
• InChIKey: HRKKTSIWDQZKIQ-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-diphenylphenyl)-9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

The IUPAC name of 9-(3,5-diphenylphenyl)-9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene (CID 164845628) is 9-(3,5-diphenylphenyl)-9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene.

What is the SMILES notation for 9-(3,5-diphenylphenyl)-9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

The canonical SMILES for 9-(3,5-diphenylphenyl)-9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene is c1ccc(-c2cc(-c3ccccc3)cc(-n3c4cccc5c6cccc7ccc8ccc3c(c8c76)c54)c2)cc1.

What is the InChIKey of 9-(3,5-diphenylphenyl)-9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

The InChIKey is HRKKTSIWDQZKIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N/c1-3-9-24(10-4-1)28-21-29(25-11-5-2-6-12-25)23-30(22-28)39-33-16-8-15-32-31-14-7-13-26-17-18-27-19-20-34(39)38(37(32)33)36(27)35(26)31/h1-23H.

What are the key properties of 9-(3,5-diphenylphenyl)-9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene?

9-(3,5-diphenylphenyl)-9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene has a molecular weight of 493.61 g/mol, XLogP of 10.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3,5-diphenylphenyl)-9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene is sourced from PubChem (CID 164845628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).