2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-1-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)aniline

C58H43NOS — CID 170300650

IUPAC2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-1-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)aniline
SMILESc1cc(-c2cccc3oc4ccccc4c23)cc(N(c2cccc(-c3cccc4sc5ccccc5c34)c2)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c1
InChIInChI=1S/C58H43NOS/c1-2-16-38(17-3-1)44-27-12-18-39-19-13-30-48(56(39)44)47-24-4-7-31-51(47)59(42-22-10-20-40(36-42)45-28-14-33-53-57(45)49-25-5-8-32-52(49)60-53)43-23-11-21-41(37-43)46-29-15-35-55-58(46)50-26-6-9-34-54(50)61-55/h4-15,18-38H,1-3,16-17H2
InChIKeyUABGGPKIRKXTKQ-UHFFFAOYSA-N
MW802.06 g/mol
LogP17.63
Rot. Bonds7

About 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-1-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)aniline

2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-1-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)aniline (PubChem CID 170300650) has the molecular formula C58H43NOS and a molecular weight of 802.06 g/mol. Its IUPAC name is 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-1-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)aniline.

Molecular Properties

Compound Name2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-1-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)aniline
PubChem CID170300650
Molecular FormulaC58H43NOS
Molecular Weight802.06 g/mol
Exact Mass801.31
IUPAC Name2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-1-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)aniline
SMILESc1cc(-c2cccc3oc4ccccc4c23)cc(N(c2cccc(-c3cccc4sc5ccccc5c34)c2)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c1
InChIInChI=1S/C58H43NOS/c1-2-16-38(17-3-1)44-27-12-18-39-19-13-30-48(56(39)44)47-24-4-7-31-51(47)59(42-22-10-20-40(36-42)45-28-14-33-53-57(45)49-25-5-8-32-52(49)60-53)43-23-11-21-41(37-43)46-29-15-35-55-58(46)50-26-6-9-34-54(50)61-55/h4-15,18-38H,1-3,16-17H2
InChIKeyUABGGPKIRKXTKQ-UHFFFAOYSA-N
XLogP17.63
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.06
LogP ≤ 517.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-(3-dibenzothiophen-1-ylphenyl)dibenzofuran-3-amine
CID 170300824
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)-2-(4-phenylphenyl)aniline
CID 170296068
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-1-ylphenyl)dibenzofuran-1-amine
CID 170300855
N-(4-tert-butylphenyl)-2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)aniline
CID 170295795
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-2-yl-N-(2-dibenzothiophen-1-ylphenyl)aniline
CID 170300578
2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 170300908
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-yl-N-(3-naphthalen-1-ylphenyl)aniline
CID 170300936
2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-2-ylphenyl)-N-(2-dibenzothiophen-4-ylphenyl)aniline
CID 170300719
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]dibenzofuran-3-amine
CID 170304662
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzothiophen-1-yl-N-[3-(9-phenylcarbazol-1-yl)phenyl]aniline
CID 170299372

Frequently Asked Questions

What is the IUPAC name of 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-1-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)aniline?
The IUPAC name of 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-1-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)aniline (CID 170300650) is 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-1-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)aniline.
What is the SMILES notation for 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-1-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)aniline?
The canonical SMILES for 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-1-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)aniline is c1cc(-c2cccc3oc4ccccc4c23)cc(N(c2cccc(-c3cccc4sc5ccccc5c34)c2)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c1.
What is the InChIKey of 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-1-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)aniline?
The InChIKey is UABGGPKIRKXTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43NOS/c1-2-16-38(17-3-1)44-27-12-18-39-19-13-30-48(56(39)44)47-24-4-7-31-51(47)59(42-22-10-20-40(36-42)45-28-14-33-53-57(45)49-25-5-8-32-52(49)60-53)43-23-11-21-41(37-43)46-29-15-35-55-58(46)50-26-6-9-34-54(50)61-55/h4-15,18-38H,1-3,16-17H2.
What are the key properties of 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-1-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)aniline?
2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-1-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)aniline has a molecular weight of 802.06 g/mol, XLogP of 17.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-1-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)aniline is sourced from PubChem (CID 170300650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).