2-(8-cyclohexylnaphthalen-1-yl)-N-(2-dibenzothiophen-4-ylphenyl)-N-[4-(2-methyl-6,7-dihydrodibenzofuran-3-yl)phenyl]aniline

C59H47NOS — CID 170300711

IUPAC2-(8-cyclohexylnaphthalen-1-yl)-N-(2-dibenzothiophen-4-ylphenyl)-N-[4-(2-methyl-6,7-dihydrodibenzofuran-3-yl)phenyl]aniline
SMILESCc1cc2c3c(oc2cc1-c1ccc(N(c2ccccc2-c2cccc4c2sc2ccccc24)c2ccccc2-c2cccc4cccc(C5CCCCC5)c24)cc1)CCC=C3
InChIInChI=1S/C59H47NOS/c1-38-36-52-46-22-7-11-30-55(46)61-56(52)37-51(38)40-32-34-42(35-33-40)60(54-29-10-6-21-45(54)49-26-15-27-50-47-23-8-12-31-57(47)62-59(49)50)53-28-9-5-20-44(53)48-25-14-19-41-18-13-24-43(58(41)48)39-16-3-2-4-17-39/h5-10,12-15,18-29,31-37,39H,2-4,11,16-17,30H2,1H3
InChIKeyQZZYGJUAKWNRQY-UHFFFAOYSA-N
MW818.10 g/mol
LogP17.74
Rot. Bonds7

About 2-(8-cyclohexylnaphthalen-1-yl)-N-(2-dibenzothiophen-4-ylphenyl)-N-[4-(2-methyl-6,7-dihydrodibenzofuran-3-yl)phenyl]aniline

2-(8-cyclohexylnaphthalen-1-yl)-N-(2-dibenzothiophen-4-ylphenyl)-N-[4-(2-methyl-6,7-dihydrodibenzofuran-3-yl)phenyl]aniline (PubChem CID 170300711) has the molecular formula C59H47NOS and a molecular weight of 818.10 g/mol. Its IUPAC name is 2-(8-cyclohexylnaphthalen-1-yl)-N-(2-dibenzothiophen-4-ylphenyl)-N-[4-(2-methyl-6,7-dihydrodibenzofuran-3-yl)phenyl]aniline.

Molecular Properties

Compound Name2-(8-cyclohexylnaphthalen-1-yl)-N-(2-dibenzothiophen-4-ylphenyl)-N-[4-(2-methyl-6,7-dihydrodibenzofuran-3-yl)phenyl]aniline
PubChem CID170300711
Molecular FormulaC59H47NOS
Molecular Weight818.10 g/mol
Exact Mass817.34
IUPAC Name2-(8-cyclohexylnaphthalen-1-yl)-N-(2-dibenzothiophen-4-ylphenyl)-N-[4-(2-methyl-6,7-dihydrodibenzofuran-3-yl)phenyl]aniline
SMILESCc1cc2c3c(oc2cc1-c1ccc(N(c2ccccc2-c2cccc4c2sc2ccccc24)c2ccccc2-c2cccc4cccc(C5CCCCC5)c24)cc1)CCC=C3
InChIInChI=1S/C59H47NOS/c1-38-36-52-46-22-7-11-30-55(46)61-56(52)37-51(38)40-32-34-42(35-33-40)60(54-29-10-6-21-45(54)49-26-15-27-50-47-23-8-12-31-57(47)62-59(49)50)53-28-9-5-20-44(53)48-25-14-19-41-18-13-24-43(58(41)48)39-16-3-2-4-17-39/h5-10,12-15,18-29,31-37,39H,2-4,11,16-17,30H2,1H3
InChIKeyQZZYGJUAKWNRQY-UHFFFAOYSA-N
XLogP17.74
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.10
LogP ≤ 517.74
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
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-(4-dibenzothiophen-4-ylphenyl)-2-phenylaniline
CID 170296118
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)dibenzothiophen-4-amine
CID 170300693
2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)aniline
CID 170295842
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-1-ylphenyl)dibenzofuran-1-amine
CID 170300855
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-cyclopropa[a]inden-3-ylphenyl)dibenzothiophen-4-amine
CID 170300953
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-(9-phenylfluoren-9-yl)phenyl]-6,7-dihydrodibenzofuran-3-amine
CID 170304639
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-4-dibenzothiophen-1-yl-2-methyl-N-(4-phenanthren-1-ylphenyl)aniline
CID 170301018
2-(8-cyclohexylnaphthalen-1-yl)-N-(2-dibenzothiophen-4-ylphenyl)-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]aniline
CID 170302927
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine
CID 170300950

Frequently Asked Questions

What is the IUPAC name of 2-(8-cyclohexylnaphthalen-1-yl)-N-(2-dibenzothiophen-4-ylphenyl)-N-[4-(2-methyl-6,7-dihydrodibenzofuran-3-yl)phenyl]aniline?
The IUPAC name of 2-(8-cyclohexylnaphthalen-1-yl)-N-(2-dibenzothiophen-4-ylphenyl)-N-[4-(2-methyl-6,7-dihydrodibenzofuran-3-yl)phenyl]aniline (CID 170300711) is 2-(8-cyclohexylnaphthalen-1-yl)-N-(2-dibenzothiophen-4-ylphenyl)-N-[4-(2-methyl-6,7-dihydrodibenzofuran-3-yl)phenyl]aniline.
What is the SMILES notation for 2-(8-cyclohexylnaphthalen-1-yl)-N-(2-dibenzothiophen-4-ylphenyl)-N-[4-(2-methyl-6,7-dihydrodibenzofuran-3-yl)phenyl]aniline?
The canonical SMILES for 2-(8-cyclohexylnaphthalen-1-yl)-N-(2-dibenzothiophen-4-ylphenyl)-N-[4-(2-methyl-6,7-dihydrodibenzofuran-3-yl)phenyl]aniline is Cc1cc2c3c(oc2cc1-c1ccc(N(c2ccccc2-c2cccc4c2sc2ccccc24)c2ccccc2-c2cccc4cccc(C5CCCCC5)c24)cc1)CCC=C3.
What is the InChIKey of 2-(8-cyclohexylnaphthalen-1-yl)-N-(2-dibenzothiophen-4-ylphenyl)-N-[4-(2-methyl-6,7-dihydrodibenzofuran-3-yl)phenyl]aniline?
The InChIKey is QZZYGJUAKWNRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H47NOS/c1-38-36-52-46-22-7-11-30-55(46)61-56(52)37-51(38)40-32-34-42(35-33-40)60(54-29-10-6-21-45(54)49-26-15-27-50-47-23-8-12-31-57(47)62-59(49)50)53-28-9-5-20-44(53)48-25-14-19-41-18-13-24-43(58(41)48)39-16-3-2-4-17-39/h5-10,12-15,18-29,31-37,39H,2-4,11,16-17,30H2,1H3.
What are the key properties of 2-(8-cyclohexylnaphthalen-1-yl)-N-(2-dibenzothiophen-4-ylphenyl)-N-[4-(2-methyl-6,7-dihydrodibenzofuran-3-yl)phenyl]aniline?
2-(8-cyclohexylnaphthalen-1-yl)-N-(2-dibenzothiophen-4-ylphenyl)-N-[4-(2-methyl-6,7-dihydrodibenzofuran-3-yl)phenyl]aniline has a molecular weight of 818.10 g/mol, XLogP of 17.74, 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-(2-dibenzothiophen-4-ylphenyl)-N-[4-(2-methyl-6,7-dihydrodibenzofuran-3-yl)phenyl]aniline is sourced from PubChem (CID 170300711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).