N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzothiophen-1-ylphenyl)-2-(4-phenylphenyl)aniline

C58H45NS — CID 170296068

IUPACN-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzothiophen-1-ylphenyl)-2-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(-c3ccccc3N(c3cccc(-c4cccc5sc6ccccc6c45)c3)c3ccccc3-c3cccc4cccc(C5CCCCC5)c34)cc2)cc1
InChIInChI=1S/C58H45NS/c1-3-17-40(18-4-1)41-35-37-43(38-36-41)47-25-7-10-31-53(47)59(46-24-13-23-45(39-46)49-29-16-34-56-58(49)52-27-9-12-33-55(52)60-56)54-32-11-8-26-50(54)51-30-15-22-44-21-14-28-48(57(44)51)42-19-5-2-6-20-42/h1,3-4,7-18,21-39,42H,2,5-6,19-20H2
InChIKeyUMBDLCLULCVRET-UHFFFAOYSA-N
MW788.07 g/mol
LogP17.39
Rot. Bonds8

About N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzothiophen-1-ylphenyl)-2-(4-phenylphenyl)aniline

N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzothiophen-1-ylphenyl)-2-(4-phenylphenyl)aniline (PubChem CID 170296068) has the molecular formula C58H45NS and a molecular weight of 788.07 g/mol. Its IUPAC name is N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzothiophen-1-ylphenyl)-2-(4-phenylphenyl)aniline.

Molecular Properties

Compound NameN-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzothiophen-1-ylphenyl)-2-(4-phenylphenyl)aniline
PubChem CID170296068
Molecular FormulaC58H45NS
Molecular Weight788.07 g/mol
Exact Mass787.33
IUPAC NameN-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzothiophen-1-ylphenyl)-2-(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(-c3ccccc3N(c3cccc(-c4cccc5sc6ccccc6c45)c3)c3ccccc3-c3cccc4cccc(C5CCCCC5)c34)cc2)cc1
InChIInChI=1S/C58H45NS/c1-3-17-40(18-4-1)41-35-37-43(38-36-41)47-25-7-10-31-53(47)59(46-24-13-23-45(39-46)49-29-16-34-56-58(49)52-27-9-12-33-55(52)60-56)54-32-11-8-26-50(54)51-30-15-22-44-21-14-28-48(57(44)51)42-19-5-2-6-20-42/h1,3-4,7-18,21-39,42H,2,5-6,19-20H2
InChIKeyUMBDLCLULCVRET-UHFFFAOYSA-N
XLogP17.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.07
LogP ≤ 517.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-yl-N-(3-dibenzothiophen-1-ylphenyl)aniline
CID 170300686
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 170296073
2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-1-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)aniline
CID 170300650
N-(4-tert-butylphenyl)-2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)aniline
CID 170295795
2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-3-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)aniline
CID 170300542
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine
CID 170300824
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-1-ylphenyl)dibenzofuran-1-amine
CID 170300855
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzothiophen-1-yl-N-[3-(9-phenylcarbazol-1-yl)phenyl]aniline
CID 170299372
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-2-phenylaniline
CID 170296118
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-4-dibenzothiophen-1-yl-2-methyl-N-(4-phenanthren-1-ylphenyl)aniline
CID 170301018
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-2-yl-N-(2-dibenzothiophen-1-ylphenyl)aniline
CID 170300578
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-1-amine
CID 170300901

Frequently Asked Questions

What is the IUPAC name of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzothiophen-1-ylphenyl)-2-(4-phenylphenyl)aniline?
The IUPAC name of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzothiophen-1-ylphenyl)-2-(4-phenylphenyl)aniline (CID 170296068) is N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzothiophen-1-ylphenyl)-2-(4-phenylphenyl)aniline.
What is the SMILES notation for N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzothiophen-1-ylphenyl)-2-(4-phenylphenyl)aniline?
The canonical SMILES for N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzothiophen-1-ylphenyl)-2-(4-phenylphenyl)aniline is c1ccc(-c2ccc(-c3ccccc3N(c3cccc(-c4cccc5sc6ccccc6c45)c3)c3ccccc3-c3cccc4cccc(C5CCCCC5)c34)cc2)cc1.
What is the InChIKey of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzothiophen-1-ylphenyl)-2-(4-phenylphenyl)aniline?
The InChIKey is UMBDLCLULCVRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45NS/c1-3-17-40(18-4-1)41-35-37-43(38-36-41)47-25-7-10-31-53(47)59(46-24-13-23-45(39-46)49-29-16-34-56-58(49)52-27-9-12-33-55(52)60-56)54-32-11-8-26-50(54)51-30-15-22-44-21-14-28-48(57(44)51)42-19-5-2-6-20-42/h1,3-4,7-18,21-39,42H,2,5-6,19-20H2.
What are the key properties of N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzothiophen-1-ylphenyl)-2-(4-phenylphenyl)aniline?
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzothiophen-1-ylphenyl)-2-(4-phenylphenyl)aniline has a molecular weight of 788.07 g/mol, XLogP of 17.39, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzothiophen-1-ylphenyl)-2-(4-phenylphenyl)aniline is sourced from PubChem (CID 170296068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).