21-(4-bromophenyl)-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C38H24BrN — CID 129124443

About 21-(4-bromophenyl)-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

21-(4-bromophenyl)-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 129124443) has the molecular formula C38H24BrN and a molecular weight of 574.52 g/mol. Its IUPAC name is 21-(4-bromophenyl)-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 21-(4-bromophenyl)-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• PubChem CID: 129124443
• Molecular Formula: C38H24BrN
• Molecular Weight: 574.52 g/mol
• Exact Mass: 573.11
• IUPAC Name: 21-(4-bromophenyl)-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• SMILES: Brc1ccc(-c2nc3ccccc3c3ccc4c(c23)-c2ccccc2C4(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C38H24BrN/c39-28-21-19-25(20-22-28)37-36-30(29-15-8-10-18-34(29)40-37)23-24-33-35(36)31-16-7-9-17-32(31)38(33,26-11-3-1-4-12-26)27-13-5-2-6-14-27/h1-24H
• InChIKey: CBGJFJYNWNIWKK-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.52
LogP ≤ 5	10.18
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 21-(4-bromophenyl)-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The IUPAC name of 21-(4-bromophenyl)-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 129124443) is 21-(4-bromophenyl)-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 21-(4-bromophenyl)-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The canonical SMILES for 21-(4-bromophenyl)-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is Brc1ccc(-c2nc3ccccc3c3ccc4c(c23)-c2ccccc2C4(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 21-(4-bromophenyl)-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The InChIKey is CBGJFJYNWNIWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24BrN/c39-28-21-19-25(20-22-28)37-36-30(29-15-8-10-18-34(29)40-37)23-24-33-35(36)31-16-7-9-17-32(31)38(33,26-11-3-1-4-12-26)27-13-5-2-6-14-27/h1-24H.

What are the key properties of 21-(4-bromophenyl)-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

21-(4-bromophenyl)-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 574.52 g/mol, XLogP of 10.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4-bromophenyl)-9,9-diphenyl-20-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 129124443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).