2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-2-ylphenyl)-N-(2-dibenzothiophen-4-ylphenyl)aniline

C58H43NOS — CID 170300719

IUPAC2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-2-ylphenyl)-N-(2-dibenzothiophen-4-ylphenyl)aniline
SMILESc1cc(-c2ccc3oc4ccccc4c3c2)cc(N(c2ccccc2-c2cccc3c2sc2ccccc23)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c1
InChIInChI=1S/C58H43NOS/c1-2-16-38(17-3-1)43-26-13-18-39-19-14-27-48(57(39)43)44-22-4-8-30-52(44)59(42-21-12-20-40(36-42)41-34-35-55-51(37-41)46-24-6-10-32-54(46)60-55)53-31-9-5-23-45(53)49-28-15-29-50-47-25-7-11-33-56(47)61-58(49)50/h4-15,18-38H,1-3,16-17H2
InChIKeyXCEWOQWFAQPTJS-UHFFFAOYSA-N
MW802.06 g/mol
LogP17.63
Rot. Bonds7

About 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-2-ylphenyl)-N-(2-dibenzothiophen-4-ylphenyl)aniline

2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-2-ylphenyl)-N-(2-dibenzothiophen-4-ylphenyl)aniline (PubChem CID 170300719) 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-2-ylphenyl)-N-(2-dibenzothiophen-4-ylphenyl)aniline.

Molecular Properties

Compound Name2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-2-ylphenyl)-N-(2-dibenzothiophen-4-ylphenyl)aniline
PubChem CID170300719
Molecular FormulaC58H43NOS
Molecular Weight802.06 g/mol
Exact Mass801.31
IUPAC Name2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-2-ylphenyl)-N-(2-dibenzothiophen-4-ylphenyl)aniline
SMILESc1cc(-c2ccc3oc4ccccc4c3c2)cc(N(c2ccccc2-c2cccc3c2sc2ccccc23)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c1
InChIInChI=1S/C58H43NOS/c1-2-16-38(17-3-1)43-26-13-18-39-19-14-27-48(57(39)43)44-22-4-8-30-52(44)59(42-21-12-20-40(36-42)41-34-35-55-51(37-41)46-24-6-10-32-54(46)60-55)53-31-9-5-23-45(53)49-28-15-29-50-47-25-7-11-33-56(47)61-58(49)50/h4-15,18-38H,1-3,16-17H2
InChIKeyXCEWOQWFAQPTJS-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]-N-(2-dibenzothiophen-4-ylphenyl)dibenzofuran-3-amine
CID 170300822
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-yl-N-(3-dibenzothiophen-1-ylphenyl)aniline
CID 170300686
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]-2-dibenzofuran-2-yl-N-(3-phenanthren-1-ylphenyl)aniline
CID 170300878
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-(3-dibenzofuran-2-ylphenyl)-5-naphthalen-1-yl-2-phenylaniline
CID 170296362
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-4-amine
CID 170300693
2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-1-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)aniline
CID 170300650
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(2-dibenzofuran-2-ylphenyl)naphthalen-2-amine
CID 170300874
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-4-ylphenyl)-2-phenylaniline
CID 170296118
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-1-yl-N-(3-naphthalen-1-ylphenyl)aniline
CID 170300936

Frequently Asked Questions

What is the IUPAC name of 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-2-ylphenyl)-N-(2-dibenzothiophen-4-ylphenyl)aniline?
The IUPAC name of 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-2-ylphenyl)-N-(2-dibenzothiophen-4-ylphenyl)aniline (CID 170300719) is 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-2-ylphenyl)-N-(2-dibenzothiophen-4-ylphenyl)aniline.
What is the SMILES notation for 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-2-ylphenyl)-N-(2-dibenzothiophen-4-ylphenyl)aniline?
The canonical SMILES for 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-2-ylphenyl)-N-(2-dibenzothiophen-4-ylphenyl)aniline is c1cc(-c2ccc3oc4ccccc4c3c2)cc(N(c2ccccc2-c2cccc3c2sc2ccccc23)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)c1.
What is the InChIKey of 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-2-ylphenyl)-N-(2-dibenzothiophen-4-ylphenyl)aniline?
The InChIKey is XCEWOQWFAQPTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43NOS/c1-2-16-38(17-3-1)43-26-13-18-39-19-14-27-48(57(39)43)44-22-4-8-30-52(44)59(42-21-12-20-40(36-42)41-34-35-55-51(37-41)46-24-6-10-32-54(46)60-55)53-31-9-5-23-45(53)49-28-15-29-50-47-25-7-11-33-56(47)61-58(49)50/h4-15,18-38H,1-3,16-17H2.
What are the key properties of 2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-2-ylphenyl)-N-(2-dibenzothiophen-4-ylphenyl)aniline?
2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzofuran-2-ylphenyl)-N-(2-dibenzothiophen-4-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-2-ylphenyl)-N-(2-dibenzothiophen-4-ylphenyl)aniline is sourced from PubChem (CID 170300719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).