2-[(4-chlorophenyl)methoxy]-4-phenanthren-9-yl-6-phenylaniline

C33H24ClNO — CID 155067698

IUPAC2-[(4-chlorophenyl)methoxy]-4-phenanthren-9-yl-6-phenylaniline
SMILESNc1c(OCc2ccc(Cl)cc2)cc(-c2cc3ccccc3c3ccccc23)cc1-c1ccccc1
InChIInChI=1S/C33H24ClNO/c34-26-16-14-22(15-17-26)21-36-32-20-25(19-31(33(32)35)23-8-2-1-3-9-23)30-18-24-10-4-5-11-27(24)28-12-6-7-13-29(28)30/h1-20H,21,35H2
InChIKeyORXAODPIFRFPHB-UHFFFAOYSA-N
MW486.01 g/mol
LogP9.14
Rot. Bonds5

About 2-[(4-chlorophenyl)methoxy]-4-phenanthren-9-yl-6-phenylaniline

2-[(4-chlorophenyl)methoxy]-4-phenanthren-9-yl-6-phenylaniline (PubChem CID 155067698) has the molecular formula C33H24ClNO and a molecular weight of 486.01 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methoxy]-4-phenanthren-9-yl-6-phenylaniline.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methoxy]-4-phenanthren-9-yl-6-phenylaniline
PubChem CID155067698
Molecular FormulaC33H24ClNO
Molecular Weight486.01 g/mol
Exact Mass485.15
IUPAC Name2-[(4-chlorophenyl)methoxy]-4-phenanthren-9-yl-6-phenylaniline
SMILESNc1c(OCc2ccc(Cl)cc2)cc(-c2cc3ccccc3c3ccccc23)cc1-c1ccccc1
InChIInChI=1S/C33H24ClNO/c34-26-16-14-22(15-17-26)21-36-32-20-25(19-31(33(32)35)23-8-2-1-3-9-23)30-18-24-10-4-5-11-27(24)28-12-6-7-13-29(28)30/h1-20H,21,35H2
InChIKeyORXAODPIFRFPHB-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methoxy]-4-phenanthren-9-yl-6-phenylaniline?
The IUPAC name of 2-[(4-chlorophenyl)methoxy]-4-phenanthren-9-yl-6-phenylaniline (CID 155067698) is 2-[(4-chlorophenyl)methoxy]-4-phenanthren-9-yl-6-phenylaniline.
What is the SMILES notation for 2-[(4-chlorophenyl)methoxy]-4-phenanthren-9-yl-6-phenylaniline?
The canonical SMILES for 2-[(4-chlorophenyl)methoxy]-4-phenanthren-9-yl-6-phenylaniline is Nc1c(OCc2ccc(Cl)cc2)cc(-c2cc3ccccc3c3ccccc23)cc1-c1ccccc1.
What is the InChIKey of 2-[(4-chlorophenyl)methoxy]-4-phenanthren-9-yl-6-phenylaniline?
The InChIKey is ORXAODPIFRFPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24ClNO/c34-26-16-14-22(15-17-26)21-36-32-20-25(19-31(33(32)35)23-8-2-1-3-9-23)30-18-24-10-4-5-11-27(24)28-12-6-7-13-29(28)30/h1-20H,21,35H2.
What are the key properties of 2-[(4-chlorophenyl)methoxy]-4-phenanthren-9-yl-6-phenylaniline?
2-[(4-chlorophenyl)methoxy]-4-phenanthren-9-yl-6-phenylaniline 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 2-[(4-chlorophenyl)methoxy]-4-phenanthren-9-yl-6-phenylaniline is sourced from PubChem (CID 155067698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).