14-phenyl-2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]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

C50H31N3O — CID 155246335

About 14-phenyl-2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]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-phenyl-2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]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 155246335) has the molecular formula C50H31N3O and a molecular weight of 689.82 g/mol. Its IUPAC name is 14-phenyl-2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]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-phenyl-2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]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: 155246335
• Molecular Formula: C50H31N3O
• Molecular Weight: 689.82 g/mol
• Exact Mass: 689.25
• IUPAC Name: 14-phenyl-2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]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: c1ccc(-c2nc3ccccc3c3c(-c4cccc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)c4)c4c(cc23)oc2ccccc24)cc1
• InChI: InChI=1S/C50H31N3O/c1-3-14-33(15-4-1)49-40-31-45-48(39-21-8-12-25-44(39)54-45)46(47(40)38-20-7-9-22-41(38)51-49)36-17-13-16-35(30-36)32-26-28-34(29-27-32)50-52-42-23-10-11-24-43(42)53(50)37-18-5-2-6-19-37/h1-31H
• InChIKey: NETPVZNGOREKDQ-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.82
LogP ≤ 5	13.29
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-phenyl-2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]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-phenyl-2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]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 155246335) is 14-phenyl-2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]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-phenyl-2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]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-phenyl-2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]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 c1ccc(-c2nc3ccccc3c3c(-c4cccc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)c4)c4c(cc23)oc2ccccc24)cc1.

What is the InChIKey of 14-phenyl-2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]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 NETPVZNGOREKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3O/c1-3-14-33(15-4-1)49-40-31-45-48(39-21-8-12-25-44(39)54-45)46(47(40)38-20-7-9-22-41(38)51-49)36-17-13-16-35(30-36)32-26-28-34(29-27-32)50-52-42-23-10-11-24-43(42)53(50)37-18-5-2-6-19-37/h1-31H.

What are the key properties of 14-phenyl-2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]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-phenyl-2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]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 689.82 g/mol, XLogP of 13.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-2-[3-[4-(1-phenylbenzimidazol-2-yl)phenyl]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 155246335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).