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

C34H23ClN2O — CID 155067677

IUPAC4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)cc(OCc3ccc(Cl)cc3)c2N)cc1
InChIInChI=1S/C34H23ClN2O/c35-27-15-11-23(12-16-27)21-38-33-19-26(18-32(34(33)37)24-13-9-22(20-36)10-14-24)31-17-25-5-1-2-6-28(25)29-7-3-4-8-30(29)31/h1-19H,21,37H2
InChIKeyDFTYQOQKTFDADK-UHFFFAOYSA-N
MW511.02 g/mol
LogP9.01
Rot. Bonds5

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

4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]benzonitrile (PubChem CID 155067677) has the molecular formula C34H23ClN2O and a molecular weight of 511.02 g/mol. Its IUPAC name is 4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]benzonitrile
PubChem CID155067677
Molecular FormulaC34H23ClN2O
Molecular Weight511.02 g/mol
Exact Mass510.15
IUPAC Name4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)cc(OCc3ccc(Cl)cc3)c2N)cc1
InChIInChI=1S/C34H23ClN2O/c35-27-15-11-23(12-16-27)21-38-33-19-26(18-32(34(33)37)24-13-9-22(20-36)10-14-24)31-17-25-5-1-2-6-28(25)29-7-3-4-8-30(29)31/h1-19H,21,37H2
InChIKeyDFTYQOQKTFDADK-UHFFFAOYSA-N
XLogP9.01
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.02
LogP ≤ 59.01
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 155067678
CID 155067678
CID 155067681
CID 155067681
CID 155067684
CID 155067684

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]benzonitrile?
The IUPAC name of 4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]benzonitrile (CID 155067677) is 4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]benzonitrile.
What is the SMILES notation for 4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]benzonitrile?
The canonical SMILES for 4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]benzonitrile is N#Cc1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)cc(OCc3ccc(Cl)cc3)c2N)cc1.
What is the InChIKey of 4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]benzonitrile?
The InChIKey is DFTYQOQKTFDADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23ClN2O/c35-27-15-11-23(12-16-27)21-38-33-19-26(18-32(34(33)37)24-13-9-22(20-36)10-14-24)31-17-25-5-1-2-6-28(25)29-7-3-4-8-30(29)31/h1-19H,21,37H2.
What are the key properties of 4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]benzonitrile?
4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]benzonitrile has a molecular weight of 511.02 g/mol, XLogP of 9.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3-[(4-chlorophenyl)methoxy]-5-phenanthren-9-ylphenyl]benzonitrile is sourced from PubChem (CID 155067677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).