14-(4-bromophenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C31H18BrNO — CID 155632538

About 14-(4-bromophenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

14-(4-bromophenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 155632538) has the molecular formula C31H18BrNO and a molecular weight of 500.40 g/mol. Its IUPAC name is 14-(4-bromophenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-(4-bromophenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 155632538
• Molecular Formula: C31H18BrNO
• Molecular Weight: 500.40 g/mol
• Exact Mass: 499.06
• IUPAC Name: 14-(4-bromophenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: Brc1ccc(-c2nc3ccccc3c3c(-c4ccccc4)c4c(cc23)oc2ccccc24)cc1
• InChI: InChI=1S/C31H18BrNO/c32-21-16-14-20(15-17-21)31-24-18-27-30(23-11-5-7-13-26(23)34-27)28(19-8-2-1-3-9-19)29(24)22-10-4-6-12-25(22)33-31/h1-18H
• InChIKey: NPKIASXGOGUZOI-UHFFFAOYSA-N
• XLogP: 9.38
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.40
LogP ≤ 5	9.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(4-bromophenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 14-(4-bromophenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 155632538) is 14-(4-bromophenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 14-(4-bromophenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 14-(4-bromophenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is Brc1ccc(-c2nc3ccccc3c3c(-c4ccccc4)c4c(cc23)oc2ccccc24)cc1.

What is the InChIKey of 14-(4-bromophenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is NPKIASXGOGUZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18BrNO/c32-21-16-14-20(15-17-21)31-24-18-27-30(23-11-5-7-13-26(23)34-27)28(19-8-2-1-3-9-19)29(24)22-10-4-6-12-25(22)33-31/h1-18H.

What are the key properties of 14-(4-bromophenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

14-(4-bromophenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 500.40 g/mol, XLogP of 9.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-bromophenyl)-2-phenyl-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 155632538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).