10,10-diphenyl-21-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C57H37N3 — CID 129123975

About 10,10-diphenyl-21-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

10,10-diphenyl-21-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 129123975) has the molecular formula C57H37N3 and a molecular weight of 763.94 g/mol. Its IUPAC name is 10,10-diphenyl-21-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 10,10-diphenyl-21-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 129123975
• Molecular Formula: C57H37N3
• Molecular Weight: 763.94 g/mol
• Exact Mass: 763.30
• IUPAC Name: 10,10-diphenyl-21-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc3ccccc3n2-c2cccc(-c3cccc(-c4nc5ccccc5c5cc6c(cc45)-c4ccccc4C6(c4ccccc4)c4ccccc4)c3)c2)cc1
• InChI: InChI=1S/C57H37N3/c1-4-18-38(19-5-1)56-59-53-32-14-15-33-54(53)60(56)44-27-17-21-40(35-44)39-20-16-22-41(34-39)55-49-36-48-45-28-10-12-30-50(45)57(42-23-6-2-7-24-42,43-25-8-3-9-26-43)51(48)37-47(49)46-29-11-13-31-52(46)58-55/h1-37H
• InChIKey: HKVLARPCSRYCAS-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.94
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,10-diphenyl-21-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 10,10-diphenyl-21-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 129123975) is 10,10-diphenyl-21-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 10,10-diphenyl-21-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 10,10-diphenyl-21-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(-c2nc3ccccc3n2-c2cccc(-c3cccc(-c4nc5ccccc5c5cc6c(cc45)-c4ccccc4C6(c4ccccc4)c4ccccc4)c3)c2)cc1.

What is the InChIKey of 10,10-diphenyl-21-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is HKVLARPCSRYCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N3/c1-4-18-38(19-5-1)56-59-53-32-14-15-33-54(53)60(56)44-27-17-21-40(35-44)39-20-16-22-41(34-39)55-49-36-48-45-28-10-12-30-50(45)57(42-23-6-2-7-24-42,43-25-8-3-9-26-43)51(48)37-47(49)46-29-11-13-31-52(46)58-55/h1-37H.

What are the key properties of 10,10-diphenyl-21-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

10,10-diphenyl-21-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 763.94 g/mol, XLogP of 14.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-diphenyl-21-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 129123975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).