4-[4-[6-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]naphthalen-2-yl]phenyl]benzonitrile

C48H34N2O — CID 155067701

IUPAC4-[4-[6-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]naphthalen-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc4cc(-c5cc(OCc6ccc(-c7ccccc7)cc6)c(N)c(-c6ccccc6)c5)ccc4c3)cc2)cc1
InChIInChI=1S/C48H34N2O/c49-31-33-11-15-37(16-12-33)38-19-21-39(22-20-38)41-23-24-43-28-44(26-25-42(43)27-41)45-29-46(40-9-5-2-6-10-40)48(50)47(30-45)51-32-34-13-17-36(18-14-34)35-7-3-1-4-8-35/h1-30H,32,50H2
InChIKeyGKSLCUSJXAVXCP-UHFFFAOYSA-N
MW654.81 g/mol
LogP12.21
Rot. Bonds8

About 4-[4-[6-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]naphthalen-2-yl]phenyl]benzonitrile

4-[4-[6-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]naphthalen-2-yl]phenyl]benzonitrile (PubChem CID 155067701) has the molecular formula C48H34N2O and a molecular weight of 654.81 g/mol. Its IUPAC name is 4-[4-[6-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]naphthalen-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[6-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]naphthalen-2-yl]phenyl]benzonitrile
PubChem CID155067701
Molecular FormulaC48H34N2O
Molecular Weight654.81 g/mol
Exact Mass654.27
IUPAC Name4-[4-[6-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]naphthalen-2-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc4cc(-c5cc(OCc6ccc(-c7ccccc7)cc6)c(N)c(-c6ccccc6)c5)ccc4c3)cc2)cc1
InChIInChI=1S/C48H34N2O/c49-31-33-11-15-37(16-12-33)38-19-21-39(22-20-38)41-23-24-43-28-44(26-25-42(43)27-41)45-29-46(40-9-5-2-6-10-40)48(50)47(30-45)51-32-34-13-17-36(18-14-34)35-7-3-1-4-8-35/h1-30H,32,50H2
InChIKeyGKSLCUSJXAVXCP-UHFFFAOYSA-N
XLogP12.21
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 512.21
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-[6-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]naphthalen-2-yl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[6-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]naphthalen-2-yl]phenyl]benzonitrile (CID 155067701) is 4-[4-[6-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]naphthalen-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[6-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]naphthalen-2-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[6-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]naphthalen-2-yl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc4cc(-c5cc(OCc6ccc(-c7ccccc7)cc6)c(N)c(-c6ccccc6)c5)ccc4c3)cc2)cc1.
What is the InChIKey of 4-[4-[6-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]naphthalen-2-yl]phenyl]benzonitrile?
The InChIKey is GKSLCUSJXAVXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N2O/c49-31-33-11-15-37(16-12-33)38-19-21-39(22-20-38)41-23-24-43-28-44(26-25-42(43)27-41)45-29-46(40-9-5-2-6-10-40)48(50)47(30-45)51-32-34-13-17-36(18-14-34)35-7-3-1-4-8-35/h1-30H,32,50H2.
What are the key properties of 4-[4-[6-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]naphthalen-2-yl]phenyl]benzonitrile?
4-[4-[6-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]naphthalen-2-yl]phenyl]benzonitrile has a molecular weight of 654.81 g/mol, XLogP of 12.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[4-amino-3-phenyl-5-[(4-phenylphenyl)methoxy]phenyl]naphthalen-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 155067701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).