4-[4-[4-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]phenyl]phenyl]benzonitrile

C44H32N2O — CID 155067666

IUPAC4-[4-[4-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc(-c4cc(OCc5ccc(-c6ccccc6)cc5)c(N)c(-c5ccccc5)c4)cc3)cc2)cc1
InChIInChI=1S/C44H32N2O/c45-29-31-11-15-35(16-12-31)36-19-21-37(22-20-36)38-23-25-39(26-24-38)41-27-42(40-9-5-2-6-10-40)44(46)43(28-41)47-30-32-13-17-34(18-14-32)33-7-3-1-4-8-33/h1-28H,30,46H2
InChIKeyDUDYKNKQXITZCE-UHFFFAOYSA-N
MW604.75 g/mol
LogP11.05
Rot. Bonds8

About 4-[4-[4-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]phenyl]phenyl]benzonitrile

4-[4-[4-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]phenyl]phenyl]benzonitrile (PubChem CID 155067666) has the molecular formula C44H32N2O and a molecular weight of 604.75 g/mol. Its IUPAC name is 4-[4-[4-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]phenyl]phenyl]benzonitrile
PubChem CID155067666
Molecular FormulaC44H32N2O
Molecular Weight604.75 g/mol
Exact Mass604.25
IUPAC Name4-[4-[4-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc(-c4cc(OCc5ccc(-c6ccccc6)cc5)c(N)c(-c5ccccc5)c4)cc3)cc2)cc1
InChIInChI=1S/C44H32N2O/c45-29-31-11-15-35(16-12-31)36-19-21-37(22-20-36)38-23-25-39(26-24-38)41-27-42(40-9-5-2-6-10-40)44(46)43(28-41)47-30-32-13-17-34(18-14-32)33-7-3-1-4-8-33/h1-28H,30,46H2
InChIKeyDUDYKNKQXITZCE-UHFFFAOYSA-N
XLogP11.05
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 511.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]phenyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]phenyl]phenyl]benzonitrile (CID 155067666) is 4-[4-[4-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]phenyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc(-c4cc(OCc5ccc(-c6ccccc6)cc5)c(N)c(-c5ccccc5)c4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]phenyl]phenyl]benzonitrile?
The InChIKey is DUDYKNKQXITZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2O/c45-29-31-11-15-35(16-12-31)36-19-21-37(22-20-36)38-23-25-39(26-24-38)41-27-42(40-9-5-2-6-10-40)44(46)43(28-41)47-30-32-13-17-34(18-14-32)33-7-3-1-4-8-33/h1-28H,30,46H2.
What are the key properties of 4-[4-[4-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]phenyl]phenyl]benzonitrile?
4-[4-[4-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]phenyl]phenyl]benzonitrile has a molecular weight of 604.75 g/mol, XLogP of 11.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]phenyl]phenyl]benzonitrile is sourced from PubChem (CID 155067666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).