2-[1-(3,5-diphenylphenyl)ethenoxy]-4,6-bis(4-phenylphenyl)aniline

C50H37NO — CID 137473438

IUPAC2-[1-(3,5-diphenylphenyl)ethenoxy]-4,6-bis(4-phenylphenyl)aniline
SMILESC=C(Oc1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccc(-c3ccccc3)cc2)c1N)c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C50H37NO/c1-35(44-30-45(38-18-10-4-11-19-38)32-46(31-44)39-20-12-5-13-21-39)52-49-34-47(42-24-22-40(23-25-42)36-14-6-2-7-15-36)33-48(50(49)51)43-28-26-41(27-29-43)37-16-8-3-9-17-37/h2-34H,1,51H2
InChIKeySORXGXCCNXCJJI-UHFFFAOYSA-N
MW667.85 g/mol
LogP13.32
Rot. Bonds9

About 2-[1-(3,5-diphenylphenyl)ethenoxy]-4,6-bis(4-phenylphenyl)aniline

2-[1-(3,5-diphenylphenyl)ethenoxy]-4,6-bis(4-phenylphenyl)aniline (PubChem CID 137473438) has the molecular formula C50H37NO and a molecular weight of 667.85 g/mol. Its IUPAC name is 2-[1-(3,5-diphenylphenyl)ethenoxy]-4,6-bis(4-phenylphenyl)aniline.

Molecular Properties

Compound Name2-[1-(3,5-diphenylphenyl)ethenoxy]-4,6-bis(4-phenylphenyl)aniline
PubChem CID137473438
Molecular FormulaC50H37NO
Molecular Weight667.85 g/mol
Exact Mass667.29
IUPAC Name2-[1-(3,5-diphenylphenyl)ethenoxy]-4,6-bis(4-phenylphenyl)aniline
SMILESC=C(Oc1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccc(-c3ccccc3)cc2)c1N)c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C50H37NO/c1-35(44-30-45(38-18-10-4-11-19-38)32-46(31-44)39-20-12-5-13-21-39)52-49-34-47(42-24-22-40(23-25-42)36-14-6-2-7-15-36)33-48(50(49)51)43-28-26-41(27-29-43)37-16-8-3-9-17-37/h2-34H,1,51H2
InChIKeySORXGXCCNXCJJI-UHFFFAOYSA-N
XLogP13.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.85
LogP ≤ 513.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

CID 132601173
CID 132601173
CID 102474135
CID 102474135
CID 20406512
CID 20406512
CID 22184044
CID 22184044
CID 131873578
CID 131873578
CID 57275612
CID 57275612
CID 87317308
CID 87317308
CID 87916385
CID 87916385
CID 140204595
CID 140204595
CID 140204627
CID 140204627
CID 141169986
CID 141169986
CID 143689346
CID 143689346

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-diphenylphenyl)ethenoxy]-4,6-bis(4-phenylphenyl)aniline?
The IUPAC name of 2-[1-(3,5-diphenylphenyl)ethenoxy]-4,6-bis(4-phenylphenyl)aniline (CID 137473438) is 2-[1-(3,5-diphenylphenyl)ethenoxy]-4,6-bis(4-phenylphenyl)aniline.
What is the SMILES notation for 2-[1-(3,5-diphenylphenyl)ethenoxy]-4,6-bis(4-phenylphenyl)aniline?
The canonical SMILES for 2-[1-(3,5-diphenylphenyl)ethenoxy]-4,6-bis(4-phenylphenyl)aniline is C=C(Oc1cc(-c2ccc(-c3ccccc3)cc2)cc(-c2ccc(-c3ccccc3)cc2)c1N)c1cc(-c2ccccc2)cc(-c2ccccc2)c1.
What is the InChIKey of 2-[1-(3,5-diphenylphenyl)ethenoxy]-4,6-bis(4-phenylphenyl)aniline?
The InChIKey is SORXGXCCNXCJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37NO/c1-35(44-30-45(38-18-10-4-11-19-38)32-46(31-44)39-20-12-5-13-21-39)52-49-34-47(42-24-22-40(23-25-42)36-14-6-2-7-15-36)33-48(50(49)51)43-28-26-41(27-29-43)37-16-8-3-9-17-37/h2-34H,1,51H2.
What are the key properties of 2-[1-(3,5-diphenylphenyl)ethenoxy]-4,6-bis(4-phenylphenyl)aniline?
2-[1-(3,5-diphenylphenyl)ethenoxy]-4,6-bis(4-phenylphenyl)aniline has a molecular weight of 667.85 g/mol, XLogP of 13.32, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-diphenylphenyl)ethenoxy]-4,6-bis(4-phenylphenyl)aniline is sourced from PubChem (CID 137473438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).