14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C38H23N3O — CID 129122380

About 14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 129122380) has the molecular formula C38H23N3O and a molecular weight of 537.62 g/mol. Its IUPAC name is 14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• PubChem CID: 129122380
• Molecular Formula: C38H23N3O
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.18
• IUPAC Name: 14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• SMILES: c1ccc(-n2c(-c3cccc(-c4nc5ccccc5c5c4ccc4oc6ccccc6c45)c3)nc3ccccc32)cc1
• InChI: InChI=1S/C38H23N3O/c1-2-13-26(14-3-1)41-32-19-8-7-18-31(32)40-38(41)25-12-10-11-24(23-25)37-29-21-22-34-36(28-16-5-9-20-33(28)42-34)35(29)27-15-4-6-17-30(27)39-37/h1-23H
• InChIKey: XOZMZZJKXZXSSY-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The IUPAC name of 14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 129122380) is 14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The canonical SMILES for 14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1ccc(-n2c(-c3cccc(-c4nc5ccccc5c5c4ccc4oc6ccccc6c45)c3)nc3ccccc32)cc1.

What is the InChIKey of 14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The InChIKey is XOZMZZJKXZXSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3O/c1-2-13-26(14-3-1)41-32-19-8-7-18-31(32)40-38(41)25-12-10-11-24(23-25)37-29-21-22-34-36(28-16-5-9-20-33(28)42-34)35(29)27-15-4-6-17-30(27)39-37/h1-23H.

What are the key properties of 14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 537.62 g/mol, XLogP of 9.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(1-phenylbenzimidazol-2-yl)phenyl]-9-oxa-15-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 129122380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).