2-[(4-chlorophenyl)methoxy]-4,6-di(phenanthren-9-yl)aniline

C41H28ClNO — CID 155067718

IUPAC2-[(4-chlorophenyl)methoxy]-4,6-di(phenanthren-9-yl)aniline
SMILESNc1c(OCc2ccc(Cl)cc2)cc(-c2cc3ccccc3c3ccccc23)cc1-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C41H28ClNO/c42-30-19-17-26(18-20-30)25-44-40-24-29(37-21-27-9-1-3-11-31(27)33-13-5-7-15-35(33)37)23-39(41(40)43)38-22-28-10-2-4-12-32(28)34-14-6-8-16-36(34)38/h1-24H,25,43H2
InChIKeyDFXMRTBBGBWRRZ-UHFFFAOYSA-N
MW586.13 g/mol
LogP11.45
Rot. Bonds5

About 2-[(4-chlorophenyl)methoxy]-4,6-di(phenanthren-9-yl)aniline

2-[(4-chlorophenyl)methoxy]-4,6-di(phenanthren-9-yl)aniline (PubChem CID 155067718) has the molecular formula C41H28ClNO and a molecular weight of 586.13 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methoxy]-4,6-di(phenanthren-9-yl)aniline.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methoxy]-4,6-di(phenanthren-9-yl)aniline
PubChem CID155067718
Molecular FormulaC41H28ClNO
Molecular Weight586.13 g/mol
Exact Mass585.19
IUPAC Name2-[(4-chlorophenyl)methoxy]-4,6-di(phenanthren-9-yl)aniline
SMILESNc1c(OCc2ccc(Cl)cc2)cc(-c2cc3ccccc3c3ccccc23)cc1-c1cc2ccccc2c2ccccc12
InChIInChI=1S/C41H28ClNO/c42-30-19-17-26(18-20-30)25-44-40-24-29(37-21-27-9-1-3-11-31(27)33-13-5-7-15-35(33)37)23-39(41(40)43)38-22-28-10-2-4-12-32(28)34-14-6-8-16-36(34)38/h1-24H,25,43H2
InChIKeyDFXMRTBBGBWRRZ-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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Related Compounds

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CID 135245526
CID 135245526
CID 137473438
CID 137473438
CID 140075156
CID 140075156
CID 142731370
CID 142731370
CID 144214427
CID 144214427
CID 145261261
CID 145261261
CID 145437115
CID 145437115
CID 155067666
CID 155067666
CID 155067672
CID 155067672

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methoxy]-4,6-di(phenanthren-9-yl)aniline?
The IUPAC name of 2-[(4-chlorophenyl)methoxy]-4,6-di(phenanthren-9-yl)aniline (CID 155067718) is 2-[(4-chlorophenyl)methoxy]-4,6-di(phenanthren-9-yl)aniline.
What is the SMILES notation for 2-[(4-chlorophenyl)methoxy]-4,6-di(phenanthren-9-yl)aniline?
The canonical SMILES for 2-[(4-chlorophenyl)methoxy]-4,6-di(phenanthren-9-yl)aniline is Nc1c(OCc2ccc(Cl)cc2)cc(-c2cc3ccccc3c3ccccc23)cc1-c1cc2ccccc2c2ccccc12.
What is the InChIKey of 2-[(4-chlorophenyl)methoxy]-4,6-di(phenanthren-9-yl)aniline?
The InChIKey is DFXMRTBBGBWRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28ClNO/c42-30-19-17-26(18-20-30)25-44-40-24-29(37-21-27-9-1-3-11-31(27)33-13-5-7-15-35(33)37)23-39(41(40)43)38-22-28-10-2-4-12-32(28)34-14-6-8-16-36(34)38/h1-24H,25,43H2.
What are the key properties of 2-[(4-chlorophenyl)methoxy]-4,6-di(phenanthren-9-yl)aniline?
2-[(4-chlorophenyl)methoxy]-4,6-di(phenanthren-9-yl)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 2-[(4-chlorophenyl)methoxy]-4,6-di(phenanthren-9-yl)aniline is sourced from PubChem (CID 155067718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).