4-[4-[4-[[2-amino-3,5-bis(4-naphthalen-1-ylphenyl)phenoxy]methyl]phenyl]phenyl]benzonitrile

C58H40N2O — CID 155067684

About 4-[4-[4-[[2-amino-3,5-bis(4-naphthalen-1-ylphenyl)phenoxy]methyl]phenyl]phenyl]benzonitrile

4-[4-[4-[[2-amino-3,5-bis(4-naphthalen-1-ylphenyl)phenoxy]methyl]phenyl]phenyl]benzonitrile (PubChem CID 155067684) has the molecular formula C58H40N2O and a molecular weight of 780.97 g/mol. Its IUPAC name is 4-[4-[4-[[2-amino-3,5-bis(4-naphthalen-1-ylphenyl)phenoxy]methyl]phenyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[[2-amino-3,5-bis(4-naphthalen-1-ylphenyl)phenoxy]methyl]phenyl]phenyl]benzonitrile
• PubChem CID: 155067684
• Molecular Formula: C58H40N2O
• Molecular Weight: 780.97 g/mol
• Exact Mass: 780.31
• IUPAC Name: 4-[4-[4-[[2-amino-3,5-bis(4-naphthalen-1-ylphenyl)phenoxy]methyl]phenyl]phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc(-c3ccc(COc4cc(-c5ccc(-c6cccc7ccccc67)cc5)cc(-c5ccc(-c6cccc7ccccc67)cc5)c4N)cc3)cc2)cc1
• InChI: InChI=1S/C58H40N2O/c59-37-39-15-19-41(20-16-39)43-23-25-44(26-24-43)42-21-17-40(18-22-42)38-61-57-36-51(45-27-29-48(30-28-45)54-13-5-9-46-7-1-3-11-52(46)54)35-56(58(57)60)50-33-31-49(32-34-50)55-14-6-10-47-8-2-4-12-53(47)55/h1-36H,38,60H2
• InChIKey: FCTDKASPTUVLIT-UHFFFAOYSA-N
• XLogP: 15.03
• TPSA: 59.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.97
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[2-amino-3,5-bis(4-naphthalen-1-ylphenyl)phenoxy]methyl]phenyl]phenyl]benzonitrile?

The IUPAC name of 4-[4-[4-[[2-amino-3,5-bis(4-naphthalen-1-ylphenyl)phenoxy]methyl]phenyl]phenyl]benzonitrile (CID 155067684) is 4-[4-[4-[[2-amino-3,5-bis(4-naphthalen-1-ylphenyl)phenoxy]methyl]phenyl]phenyl]benzonitrile.

What is the SMILES notation for 4-[4-[4-[[2-amino-3,5-bis(4-naphthalen-1-ylphenyl)phenoxy]methyl]phenyl]phenyl]benzonitrile?

The canonical SMILES for 4-[4-[4-[[2-amino-3,5-bis(4-naphthalen-1-ylphenyl)phenoxy]methyl]phenyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc(COc4cc(-c5ccc(-c6cccc7ccccc67)cc5)cc(-c5ccc(-c6cccc7ccccc67)cc5)c4N)cc3)cc2)cc1.

What is the InChIKey of 4-[4-[4-[[2-amino-3,5-bis(4-naphthalen-1-ylphenyl)phenoxy]methyl]phenyl]phenyl]benzonitrile?

The InChIKey is FCTDKASPTUVLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N2O/c59-37-39-15-19-41(20-16-39)43-23-25-44(26-24-43)42-21-17-40(18-22-42)38-61-57-36-51(45-27-29-48(30-28-45)54-13-5-9-46-7-1-3-11-52(46)54)35-56(58(57)60)50-33-31-49(32-34-50)55-14-6-10-47-8-2-4-12-53(47)55/h1-36H,38,60H2.

What are the key properties of 4-[4-[4-[[2-amino-3,5-bis(4-naphthalen-1-ylphenyl)phenoxy]methyl]phenyl]phenyl]benzonitrile?

4-[4-[4-[[2-amino-3,5-bis(4-naphthalen-1-ylphenyl)phenoxy]methyl]phenyl]phenyl]benzonitrile has a molecular weight of 780.97 g/mol, XLogP of 15.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[2-amino-3,5-bis(4-naphthalen-1-ylphenyl)phenoxy]methyl]phenyl]phenyl]benzonitrile is sourced from PubChem (CID 155067684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).