18-(4-benzhydrylphenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene

C46H30FN — CID 162172220

About 18-(4-benzhydrylphenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene

18-(4-benzhydrylphenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene (PubChem CID 162172220) has the molecular formula C46H30FN and a molecular weight of 615.75 g/mol. Its IUPAC name is 18-(4-benzhydrylphenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene.

Molecular Properties

• Compound Name: 18-(4-benzhydrylphenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
• PubChem CID: 162172220
• Molecular Formula: C46H30FN
• Molecular Weight: 615.75 g/mol
• Exact Mass: 615.24
• IUPAC Name: 18-(4-benzhydrylphenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
• SMILES: Fc1ccc(-c2nc3cc(-c4ccc(C(c5ccccc5)c5ccccc5)cc4)ccc3c3c4ccccc4c4ccccc4c23)cc1
• InChI: InChI=1S/C46H30FN/c47-36-26-23-34(24-27-36)46-45-40-18-10-8-16-38(40)37-15-7-9-17-39(37)44(45)41-28-25-35(29-42(41)48-46)30-19-21-33(22-20-30)43(31-11-3-1-4-12-31)32-13-5-2-6-14-32/h1-29,43H
• InChIKey: RLVJWOOWHYJUQD-UHFFFAOYSA-N
• XLogP: 12.35
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.75
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-(4-benzhydrylphenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?

The IUPAC name of 18-(4-benzhydrylphenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene (CID 162172220) is 18-(4-benzhydrylphenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene.

What is the SMILES notation for 18-(4-benzhydrylphenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?

The canonical SMILES for 18-(4-benzhydrylphenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene is Fc1ccc(-c2nc3cc(-c4ccc(C(c5ccccc5)c5ccccc5)cc4)ccc3c3c4ccccc4c4ccccc4c23)cc1.

What is the InChIKey of 18-(4-benzhydrylphenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?

The InChIKey is RLVJWOOWHYJUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30FN/c47-36-26-23-34(24-27-36)46-45-40-18-10-8-16-38(40)37-15-7-9-17-39(37)44(45)41-28-25-35(29-42(41)48-46)30-19-21-33(22-20-30)43(31-11-3-1-4-12-31)32-13-5-2-6-14-32/h1-29,43H.

What are the key properties of 18-(4-benzhydrylphenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?

18-(4-benzhydrylphenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene has a molecular weight of 615.75 g/mol, XLogP of 12.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-benzhydrylphenyl)-22-(4-fluorophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene is sourced from PubChem (CID 162172220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).