2-[4-(2-methylbenzimidazol-1-yl)phenyl]-14-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

C39H25N3O — CID 155246492

About 2-[4-(2-methylbenzimidazol-1-yl)phenyl]-14-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

2-[4-(2-methylbenzimidazol-1-yl)phenyl]-14-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 155246492) has the molecular formula C39H25N3O and a molecular weight of 551.65 g/mol. Its IUPAC name is 2-[4-(2-methylbenzimidazol-1-yl)phenyl]-14-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: 2-[4-(2-methylbenzimidazol-1-yl)phenyl]-14-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: 155246492
• Molecular Formula: C39H25N3O
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.20
• IUPAC Name: 2-[4-(2-methylbenzimidazol-1-yl)phenyl]-14-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: Cc1nc2ccccc2n1-c1ccc(-c2c3c(cc4c(-c5ccccc5)nc5ccccc5c24)oc2ccccc23)cc1
• InChI: InChI=1S/C39H25N3O/c1-24-40-32-16-8-9-17-33(32)42(24)27-21-19-25(20-22-27)36-37-28-13-5-7-15-31(28)41-39(26-11-3-2-4-12-26)30(37)23-35-38(36)29-14-6-10-18-34(29)43-35/h2-23H,1H3
• InChIKey: FAKXELKVOZWXGP-UHFFFAOYSA-N
• XLogP: 10.27
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	10.27
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 2-[4-(2-methylbenzimidazol-1-yl)phenyl]-14-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 2-[4-(2-methylbenzimidazol-1-yl)phenyl]-14-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 155246492) is 2-[4-(2-methylbenzimidazol-1-yl)phenyl]-14-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 2-[4-(2-methylbenzimidazol-1-yl)phenyl]-14-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 2-[4-(2-methylbenzimidazol-1-yl)phenyl]-14-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 Cc1nc2ccccc2n1-c1ccc(-c2c3c(cc4c(-c5ccccc5)nc5ccccc5c24)oc2ccccc23)cc1.

What is the InChIKey of 2-[4-(2-methylbenzimidazol-1-yl)phenyl]-14-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 FAKXELKVOZWXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N3O/c1-24-40-32-16-8-9-17-33(32)42(24)27-21-19-25(20-22-27)36-37-28-13-5-7-15-31(28)41-39(26-11-3-2-4-12-26)30(37)23-35-38(36)29-14-6-10-18-34(29)43-35/h2-23H,1H3.

What are the key properties of 2-[4-(2-methylbenzimidazol-1-yl)phenyl]-14-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?

2-[4-(2-methylbenzimidazol-1-yl)phenyl]-14-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 551.65 g/mol, XLogP of 10.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-methylbenzimidazol-1-yl)phenyl]-14-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 155246492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).