4-[4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]phenyl]benzonitrile

C40H27ClN2O — CID 155067714

IUPAC4-[4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(OCc4ccc(Cl)cc4)c3N)cc2)cc1
InChIInChI=1S/C40H27ClN2O/c41-33-19-11-27(12-20-33)25-44-39-23-32(37-21-31-5-1-2-6-34(31)35-7-3-4-8-36(35)37)22-38(40(39)43)30-17-15-29(16-18-30)28-13-9-26(24-42)10-14-28/h1-23H,25,43H2
InChIKeyWYUWXHXWFAUCLN-UHFFFAOYSA-N
MW587.12 g/mol
LogP10.68
Rot. Bonds6

About 4-[4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]phenyl]benzonitrile

4-[4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]phenyl]benzonitrile (PubChem CID 155067714) has the molecular formula C40H27ClN2O and a molecular weight of 587.12 g/mol. Its IUPAC name is 4-[4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]phenyl]benzonitrile
PubChem CID155067714
Molecular FormulaC40H27ClN2O
Molecular Weight587.12 g/mol
Exact Mass586.18
IUPAC Name4-[4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(OCc4ccc(Cl)cc4)c3N)cc2)cc1
InChIInChI=1S/C40H27ClN2O/c41-33-19-11-27(12-20-33)25-44-39-23-32(37-21-31-5-1-2-6-34(31)35-7-3-4-8-36(35)37)22-38(40(39)43)30-17-15-29(16-18-30)28-13-9-26(24-42)10-14-28/h1-23H,25,43H2
InChIKeyWYUWXHXWFAUCLN-UHFFFAOYSA-N
XLogP10.68
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.12
LogP ≤ 510.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 399085
CID 399085
CID 138454644
CID 138454644
CID 67572070
CID 67572070
CID 142316267
CID 142316267
CID 145261261
CID 145261261
CID 155067664
CID 155067664
CID 155067666
CID 155067666
CID 155067672
CID 155067672
CID 155067674
CID 155067674
CID 155067677
CID 155067677
CID 155067678
CID 155067678
CID 155067681
CID 155067681

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]phenyl]benzonitrile (CID 155067714) is 4-[4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3cc(-c4cc5ccccc5c5ccccc45)cc(OCc4ccc(Cl)cc4)c3N)cc2)cc1.
What is the InChIKey of 4-[4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]phenyl]benzonitrile?
The InChIKey is WYUWXHXWFAUCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27ClN2O/c41-33-19-11-27(12-20-33)25-44-39-23-32(37-21-31-5-1-2-6-34(31)35-7-3-4-8-36(35)37)22-38(40(39)43)30-17-15-29(16-18-30)28-13-9-26(24-42)10-14-28/h1-23H,25,43H2.
What are the key properties of 4-[4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]phenyl]benzonitrile?
4-[4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]phenyl]benzonitrile has a molecular weight of 587.12 g/mol, XLogP of 10.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]phenyl]benzonitrile is sourced from PubChem (CID 155067714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).