14-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-21,21-diphenyl-9-oxa-12,14-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene

C49H34N4O2Si — CID 140954056

About 14-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-21,21-diphenyl-9-oxa-12,14-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene

14-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-21,21-diphenyl-9-oxa-12,14-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene (PubChem CID 140954056) has the molecular formula C49H34N4O2Si and a molecular weight of 738.92 g/mol. Its IUPAC name is 14-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-21,21-diphenyl-9-oxa-12,14-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-21,21-diphenyl-9-oxa-12,14-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
• PubChem CID: 140954056
• Molecular Formula: C49H34N4O2Si
• Molecular Weight: 738.92 g/mol
• Exact Mass: 738.25
• IUPAC Name: 14-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-21,21-diphenyl-9-oxa-12,14-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
• SMILES: Cn1c(-c2cccc(Oc3cccc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5c4ncc4oc6ccccc6c54)c3)c2)nc2ccccc21
• InChI: InChI=1S/C49H34N4O2Si/c1-52-41-26-10-9-25-40(41)51-48(52)33-16-14-18-35(30-33)54-36-19-15-17-34(31-36)53-42-27-11-13-29-45(42)56(37-20-4-2-5-21-37,38-22-6-3-7-23-38)47-46-39-24-8-12-28-43(39)55-44(46)32-50-49(47)53/h2-32H,1H3
• InChIKey: ASTKOAIEBQNTDT-UHFFFAOYSA-N
• XLogP: 9.49
• TPSA: 56.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.92
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-21,21-diphenyl-9-oxa-12,14-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?

The IUPAC name of 14-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-21,21-diphenyl-9-oxa-12,14-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene (CID 140954056) is 14-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-21,21-diphenyl-9-oxa-12,14-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene.

What is the SMILES notation for 14-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-21,21-diphenyl-9-oxa-12,14-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?

The canonical SMILES for 14-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-21,21-diphenyl-9-oxa-12,14-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene is Cn1c(-c2cccc(Oc3cccc(N4c5ccccc5[Si](c5ccccc5)(c5ccccc5)c5c4ncc4oc6ccccc6c54)c3)c2)nc2ccccc21.

What is the InChIKey of 14-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-21,21-diphenyl-9-oxa-12,14-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?

The InChIKey is ASTKOAIEBQNTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N4O2Si/c1-52-41-26-10-9-25-40(41)51-48(52)33-16-14-18-35(30-33)54-36-19-15-17-34(31-36)53-42-27-11-13-29-45(42)56(37-20-4-2-5-21-37,38-22-6-3-7-23-38)47-46-39-24-8-12-28-43(39)55-44(46)32-50-49(47)53/h2-32H,1H3.

What are the key properties of 14-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-21,21-diphenyl-9-oxa-12,14-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?

14-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-21,21-diphenyl-9-oxa-12,14-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene has a molecular weight of 738.92 g/mol, XLogP of 9.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[3-(1-methylbenzimidazol-2-yl)phenoxy]phenyl]-21,21-diphenyl-9-oxa-12,14-diaza-21-silapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene is sourced from PubChem (CID 140954056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).