4-(4-fluoro-N-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anilino)benzonitrile

C33H20FN3 — CID 90306494

About 4-(4-fluoro-N-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anilino)benzonitrile

4-(4-fluoro-N-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anilino)benzonitrile (PubChem CID 90306494) has the molecular formula C33H20FN3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-(4-fluoro-N-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anilino)benzonitrile.

Molecular Properties

• Compound Name: 4-(4-fluoro-N-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anilino)benzonitrile
• PubChem CID: 90306494
• Molecular Formula: C33H20FN3
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.16
• IUPAC Name: 4-(4-fluoro-N-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anilino)benzonitrile
• SMILES: N#Cc1ccc(N(c2ccc(F)cc2)c2ccc3c4c2ccc2cccc(c24)n3-c2ccccc2)cc1
• InChI: InChI=1S/C33H20FN3/c34-24-12-16-27(17-13-24)36(26-14-9-22(21-35)10-15-26)29-19-20-31-33-28(29)18-11-23-5-4-8-30(32(23)33)37(31)25-6-2-1-3-7-25/h1-20H
• InChIKey: WMPOPDKIIWICNV-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 31.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	8.86
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 4-(4-fluoro-N-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anilino)benzonitrile?

The IUPAC name of 4-(4-fluoro-N-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anilino)benzonitrile (CID 90306494) is 4-(4-fluoro-N-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anilino)benzonitrile.

What is the SMILES notation for 4-(4-fluoro-N-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anilino)benzonitrile?

The canonical SMILES for 4-(4-fluoro-N-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anilino)benzonitrile is N#Cc1ccc(N(c2ccc(F)cc2)c2ccc3c4c2ccc2cccc(c24)n3-c2ccccc2)cc1.

What is the InChIKey of 4-(4-fluoro-N-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anilino)benzonitrile?

The InChIKey is WMPOPDKIIWICNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20FN3/c34-24-12-16-27(17-13-24)36(26-14-9-22(21-35)10-15-26)29-19-20-31-33-28(29)18-11-23-5-4-8-30(32(23)33)37(31)25-6-2-1-3-7-25/h1-20H.

What are the key properties of 4-(4-fluoro-N-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anilino)benzonitrile?

4-(4-fluoro-N-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anilino)benzonitrile has a molecular weight of 477.54 g/mol, XLogP of 8.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-fluoro-N-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)anilino)benzonitrile is sourced from PubChem (CID 90306494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).