2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)aniline

C56H49NS — CID 170295842

IUPAC2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)aniline
SMILESCC(C)(C)c1ccc(-c2ccccc2N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)cc1
InChIInChI=1S/C56H49NS/c1-56(2,3)42-34-30-39(31-35-42)44-20-7-10-27-51(44)57(43-36-32-40(33-37-43)46-24-15-26-50-48-22-9-12-29-53(48)58-55(46)50)52-28-11-8-21-47(52)49-25-14-19-41-18-13-23-45(54(41)49)38-16-5-4-6-17-38/h7-15,18-38H,4-6,16-17H2,1-3H3
InChIKeyNGYXWNRWEXZSRT-UHFFFAOYSA-N
MW768.08 g/mol
LogP17.02
Rot. Bonds7

About 2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)aniline

2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)aniline (PubChem CID 170295842) has the molecular formula C56H49NS and a molecular weight of 768.08 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)aniline.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)aniline
PubChem CID170295842
Molecular FormulaC56H49NS
Molecular Weight768.08 g/mol
Exact Mass767.36
IUPAC Name2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)aniline
SMILESCC(C)(C)c1ccc(-c2ccccc2N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)cc1
InChIInChI=1S/C56H49NS/c1-56(2,3)42-34-30-39(31-35-42)44-20-7-10-27-51(44)57(43-36-32-40(33-37-43)46-24-15-26-50-48-22-9-12-29-53(48)58-55(46)50)52-28-11-8-21-47(52)49-25-14-19-41-18-13-23-45(54(41)49)38-16-5-4-6-17-38/h7-15,18-38H,4-6,16-17H2,1-3H3
InChIKeyNGYXWNRWEXZSRT-UHFFFAOYSA-N
XLogP17.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.08
LogP ≤ 517.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)aniline with MolForge

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Related Compounds

N-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 170295830
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-2-phenylaniline
CID 170296118
2-(4-tert-butylphenyl)-N-[2-(4-tert-butylphenyl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]aniline
CID 170289729
N-(4-tert-butylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)-2-(8-phenylnaphthalen-1-yl)aniline
CID 170294488
2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)aniline
CID 170290633
N-(4-tert-butylphenyl)-2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)aniline
CID 170295795
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-4-amine
CID 170300693
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-cyclopropa[a]inden-3-ylphenyl)dibenzothiophen-4-amine
CID 170300953
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine
CID 170300950
N-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-2-ylaniline
CID 170295801
N-[2-(4-tert-butylphenyl)phenyl]-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]dibenzofuran-2-amine
CID 170295839
5-tert-butyl-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N,2-diphenylaniline
CID 170289420

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)aniline?
The IUPAC name of 2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)aniline (CID 170295842) is 2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)aniline.
What is the SMILES notation for 2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)aniline?
The canonical SMILES for 2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)aniline is CC(C)(C)c1ccc(-c2ccccc2N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)aniline?
The InChIKey is NGYXWNRWEXZSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49NS/c1-56(2,3)42-34-30-39(31-35-42)44-20-7-10-27-51(44)57(43-36-32-40(33-37-43)46-24-15-26-50-48-22-9-12-29-53(48)58-55(46)50)52-28-11-8-21-47(52)49-25-14-19-41-18-13-23-45(54(41)49)38-16-5-4-6-17-38/h7-15,18-38H,4-6,16-17H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)aniline?
2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)aniline has a molecular weight of 768.08 g/mol, XLogP of 17.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)aniline is sourced from PubChem (CID 170295842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).