4-chloro-2-phenanthren-9-yl-6-[(4-phenylphenyl)methoxy]aniline

C33H24ClNO — CID 155067725

IUPAC4-chloro-2-phenanthren-9-yl-6-[(4-phenylphenyl)methoxy]aniline
SMILESNc1c(OCc2ccc(-c3ccccc3)cc2)cc(Cl)cc1-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C33H24ClNO/c34-26-19-31(30-18-25-10-4-5-11-27(25)28-12-6-7-13-29(28)30)33(35)32(20-26)36-21-22-14-16-24(17-15-22)23-8-2-1-3-9-23/h1-20H,21,35H2
InChIKeyORJUMDAVSKVHCO-UHFFFAOYSA-N
MW486.01 g/mol
LogP9.14
Rot. Bonds5

About 4-chloro-2-phenanthren-9-yl-6-[(4-phenylphenyl)methoxy]aniline

4-chloro-2-phenanthren-9-yl-6-[(4-phenylphenyl)methoxy]aniline (PubChem CID 155067725) has the molecular formula C33H24ClNO and a molecular weight of 486.01 g/mol. Its IUPAC name is 4-chloro-2-phenanthren-9-yl-6-[(4-phenylphenyl)methoxy]aniline.

Molecular Properties

Compound Name4-chloro-2-phenanthren-9-yl-6-[(4-phenylphenyl)methoxy]aniline
PubChem CID155067725
Molecular FormulaC33H24ClNO
Molecular Weight486.01 g/mol
Exact Mass485.15
IUPAC Name4-chloro-2-phenanthren-9-yl-6-[(4-phenylphenyl)methoxy]aniline
SMILESNc1c(OCc2ccc(-c3ccccc3)cc2)cc(Cl)cc1-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C33H24ClNO/c34-26-19-31(30-18-25-10-4-5-11-27(25)28-12-6-7-13-29(28)30)33(35)32(20-26)36-21-22-14-16-24(17-15-22)23-8-2-1-3-9-23/h1-20H,21,35H2
InChIKeyORJUMDAVSKVHCO-UHFFFAOYSA-N
XLogP9.14
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.01
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-2-phenanthren-9-yl-6-[(4-phenylphenyl)methoxy]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-phenanthren-9-yl-6-[(4-phenylphenyl)methoxy]aniline?
The IUPAC name of 4-chloro-2-phenanthren-9-yl-6-[(4-phenylphenyl)methoxy]aniline (CID 155067725) is 4-chloro-2-phenanthren-9-yl-6-[(4-phenylphenyl)methoxy]aniline.
What is the SMILES notation for 4-chloro-2-phenanthren-9-yl-6-[(4-phenylphenyl)methoxy]aniline?
The canonical SMILES for 4-chloro-2-phenanthren-9-yl-6-[(4-phenylphenyl)methoxy]aniline is Nc1c(OCc2ccc(-c3ccccc3)cc2)cc(Cl)cc1-c1cc2ccccc2c2ccccc12.
What is the InChIKey of 4-chloro-2-phenanthren-9-yl-6-[(4-phenylphenyl)methoxy]aniline?
The InChIKey is ORJUMDAVSKVHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClNO/c34-26-19-31(30-18-25-10-4-5-11-27(25)28-12-6-7-13-29(28)30)33(35)32(20-26)36-21-22-14-16-24(17-15-22)23-8-2-1-3-9-23/h1-20H,21,35H2.
What are the key properties of 4-chloro-2-phenanthren-9-yl-6-[(4-phenylphenyl)methoxy]aniline?
4-chloro-2-phenanthren-9-yl-6-[(4-phenylphenyl)methoxy]aniline has a molecular weight of 486.01 g/mol, XLogP of 9.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-phenanthren-9-yl-6-[(4-phenylphenyl)methoxy]aniline is sourced from PubChem (CID 155067725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).