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

C41H28ClNO — CID 155067681

IUPAC4-chloro-2-phenanthren-9-yl-6-[(4-phenanthren-9-ylphenyl)methoxy]aniline
SMILESNc1c(OCc2ccc(-c3cc4ccccc4c4ccccc34)cc2)cc(Cl)cc1-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C41H28ClNO/c42-30-23-39(38-22-29-10-2-4-12-32(29)34-14-6-8-16-36(34)38)41(43)40(24-30)44-25-26-17-19-27(20-18-26)37-21-28-9-1-3-11-31(28)33-13-5-7-15-35(33)37/h1-24H,25,43H2
InChIKeyDYISOAGLECTMGQ-UHFFFAOYSA-N
MW586.13 g/mol
LogP11.45
Rot. Bonds5

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

4-chloro-2-phenanthren-9-yl-6-[(4-phenanthren-9-ylphenyl)methoxy]aniline (PubChem CID 155067681) has the molecular formula C41H28ClNO and a molecular weight of 586.13 g/mol. Its IUPAC name is 4-chloro-2-phenanthren-9-yl-6-[(4-phenanthren-9-ylphenyl)methoxy]aniline.

Molecular Properties

Compound Name4-chloro-2-phenanthren-9-yl-6-[(4-phenanthren-9-ylphenyl)methoxy]aniline
PubChem CID155067681
Molecular FormulaC41H28ClNO
Molecular Weight586.13 g/mol
Exact Mass585.19
IUPAC Name4-chloro-2-phenanthren-9-yl-6-[(4-phenanthren-9-ylphenyl)methoxy]aniline
SMILESNc1c(OCc2ccc(-c3cc4ccccc4c4ccccc34)cc2)cc(Cl)cc1-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C41H28ClNO/c42-30-23-39(38-22-29-10-2-4-12-32(29)34-14-6-8-16-36(34)38)41(43)40(24-30)44-25-26-17-19-27(20-18-26)37-21-28-9-1-3-11-31(28)33-13-5-7-15-35(33)37/h1-24H,25,43H2
InChIKeyDYISOAGLECTMGQ-UHFFFAOYSA-N
XLogP11.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.13
LogP ≤ 511.45
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 4-chloro-2-phenanthren-9-yl-6-[(4-phenanthren-9-ylphenyl)methoxy]aniline?
The IUPAC name of 4-chloro-2-phenanthren-9-yl-6-[(4-phenanthren-9-ylphenyl)methoxy]aniline (CID 155067681) is 4-chloro-2-phenanthren-9-yl-6-[(4-phenanthren-9-ylphenyl)methoxy]aniline.
What is the SMILES notation for 4-chloro-2-phenanthren-9-yl-6-[(4-phenanthren-9-ylphenyl)methoxy]aniline?
The canonical SMILES for 4-chloro-2-phenanthren-9-yl-6-[(4-phenanthren-9-ylphenyl)methoxy]aniline is Nc1c(OCc2ccc(-c3cc4ccccc4c4ccccc34)cc2)cc(Cl)cc1-c1cc2ccccc2c2ccccc12.
What is the InChIKey of 4-chloro-2-phenanthren-9-yl-6-[(4-phenanthren-9-ylphenyl)methoxy]aniline?
The InChIKey is DYISOAGLECTMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28ClNO/c42-30-23-39(38-22-29-10-2-4-12-32(29)34-14-6-8-16-36(34)38)41(43)40(24-30)44-25-26-17-19-27(20-18-26)37-21-28-9-1-3-11-31(28)33-13-5-7-15-35(33)37/h1-24H,25,43H2.
What are the key properties of 4-chloro-2-phenanthren-9-yl-6-[(4-phenanthren-9-ylphenyl)methoxy]aniline?
4-chloro-2-phenanthren-9-yl-6-[(4-phenanthren-9-ylphenyl)methoxy]aniline has a molecular weight of 586.13 g/mol, XLogP of 11.45, 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-phenanthren-9-ylphenyl)methoxy]aniline is sourced from PubChem (CID 155067681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).