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

C51H33N3 — CID 90361003

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

4-[N-naphthalen-1-yl-4-[(E)-2-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]ethenyl]anilino]benzonitrile (PubChem CID 90361003) has the molecular formula C51H33N3 and a molecular weight of 687.85 g/mol. Its IUPAC name is 4-[N-naphthalen-1-yl-4-[(E)-2-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]ethenyl]anilino]benzonitrile.

Molecular Properties

• Compound Name: 4-[N-naphthalen-1-yl-4-[(E)-2-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]ethenyl]anilino]benzonitrile
• PubChem CID: 90361003
• Molecular Formula: C51H33N3
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.27
• IUPAC Name: 4-[N-naphthalen-1-yl-4-[(E)-2-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]ethenyl]anilino]benzonitrile
• SMILES: N#Cc1ccc(N(c2ccc(/C=C/c3ccc(-c4ccc5c6c4ccc4cccc(c46)n5-c4ccccc4)cc3)cc2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C51H33N3/c52-34-37-22-29-43(30-23-37)53(47-14-6-9-38-8-4-5-13-45(38)47)42-27-20-36(21-28-42)17-16-35-18-24-39(25-19-35)44-32-33-49-51-46(44)31-26-40-10-7-15-48(50(40)51)54(49)41-11-2-1-3-12-41/h1-33H/b17-16+
• InChIKey: HJTLWMWLJPWVAA-WUKNDPDISA-N
• XLogP: 13.71
• TPSA: 31.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[N-naphthalen-1-yl-4-[(E)-2-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]ethenyl]anilino]benzonitrile (CID 90361003) is 4-[N-naphthalen-1-yl-4-[(E)-2-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]ethenyl]anilino]benzonitrile.

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

The canonical SMILES for 4-[N-naphthalen-1-yl-4-[(E)-2-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]ethenyl]anilino]benzonitrile is N#Cc1ccc(N(c2ccc(/C=C/c3ccc(-c4ccc5c6c4ccc4cccc(c46)n5-c4ccccc4)cc3)cc2)c2cccc3ccccc23)cc1.

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

The InChIKey is HJTLWMWLJPWVAA-WUKNDPDISA-N. The full InChI is InChI=1S/C51H33N3/c52-34-37-22-29-43(30-23-37)53(47-14-6-9-38-8-4-5-13-45(38)47)42-27-20-36(21-28-42)17-16-35-18-24-39(25-19-35)44-32-33-49-51-46(44)31-26-40-10-7-15-48(50(40)51)54(49)41-11-2-1-3-12-41/h1-33H/b17-16+.

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

4-[N-naphthalen-1-yl-4-[(E)-2-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]ethenyl]anilino]benzonitrile has a molecular weight of 687.85 g/mol, XLogP of 13.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-naphthalen-1-yl-4-[(E)-2-[4-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl)phenyl]ethenyl]anilino]benzonitrile is sourced from PubChem (CID 90361003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).