2-(8-cyclohexyl-2,3-dihydronaphthalen-1-yl)-N,N-bis(2-dibenzothiophen-1-ylphenyl)aniline

C58H45NS2 — CID 170300776

IUPAC2-(8-cyclohexyl-2,3-dihydronaphthalen-1-yl)-N,N-bis(2-dibenzothiophen-1-ylphenyl)aniline
SMILESC1=c2cccc(C3CCCCC3)c2=C(c2ccccc2N(c2ccccc2-c2cccc3sc4ccccc4c23)c2ccccc2-c2cccc3sc4ccccc4c23)CC1
InChIInChI=1S/C58H45NS2/c1-2-18-38(19-3-1)40-27-14-20-39-21-15-28-44(56(39)40)41-22-4-9-31-49(41)59(50-32-10-5-23-42(50)45-29-16-36-54-57(45)47-25-7-12-34-52(47)60-54)51-33-11-6-24-43(51)46-30-17-37-55-58(46)48-26-8-13-35-53(48)61-55/h4-14,16-17,20-27,29-38H,1-3,15,18-19,28H2
InChIKeyXIQWWRCYCQORSA-UHFFFAOYSA-N
MW820.14 g/mol
LogP16.05
Rot. Bonds7

About 2-(8-cyclohexyl-2,3-dihydronaphthalen-1-yl)-N,N-bis(2-dibenzothiophen-1-ylphenyl)aniline

2-(8-cyclohexyl-2,3-dihydronaphthalen-1-yl)-N,N-bis(2-dibenzothiophen-1-ylphenyl)aniline (PubChem CID 170300776) has the molecular formula C58H45NS2 and a molecular weight of 820.14 g/mol. Its IUPAC name is 2-(8-cyclohexyl-2,3-dihydronaphthalen-1-yl)-N,N-bis(2-dibenzothiophen-1-ylphenyl)aniline.

Molecular Properties

Compound Name2-(8-cyclohexyl-2,3-dihydronaphthalen-1-yl)-N,N-bis(2-dibenzothiophen-1-ylphenyl)aniline
PubChem CID170300776
Molecular FormulaC58H45NS2
Molecular Weight820.14 g/mol
Exact Mass819.30
IUPAC Name2-(8-cyclohexyl-2,3-dihydronaphthalen-1-yl)-N,N-bis(2-dibenzothiophen-1-ylphenyl)aniline
SMILESC1=c2cccc(C3CCCCC3)c2=C(c2ccccc2N(c2ccccc2-c2cccc3sc4ccccc4c23)c2ccccc2-c2cccc3sc4ccccc4c23)CC1
InChIInChI=1S/C58H45NS2/c1-2-18-38(19-3-1)40-27-14-20-39-21-15-28-44(56(39)40)41-22-4-9-31-49(41)59(50-32-10-5-23-42(50)45-29-16-36-54-57(45)47-25-7-12-34-52(47)60-54)51-33-11-6-24-43(51)46-30-17-37-55-58(46)48-26-8-13-35-53(48)61-55/h4-14,16-17,20-27,29-38H,1-3,15,18-19,28H2
InChIKeyXIQWWRCYCQORSA-UHFFFAOYSA-N
XLogP16.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.14
LogP ≤ 516.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-cyclohexyl-2,3-dihydronaphthalen-1-yl)-N-(3-dibenzothiophen-4-ylphenyl)-N-(2-phenylphenyl)aniline
CID 170296120
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-1-amine
CID 170300901
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 170296073
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-dibenzofuran-2-yl-N-(2-dibenzothiophen-1-ylphenyl)aniline
CID 170300578
2-(8-cyclohexyl-2,3-dihydronaphthalen-1-yl)-N-phenyl-N-[3-(9-phenylcarbazol-2-yl)phenyl]aniline
CID 170297887
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(9,9-diphenylfluoren-4-yl)dibenzothiophen-1-amine
CID 170302761
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-naphthalen-1-yldibenzothiophen-4-amine
CID 170300950
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(4-dibenzothiophen-1-ylphenyl)dibenzofuran-1-amine
CID 170300855
N-[2-(1,9b-dihydrodibenzofuran-4-yl)phenyl]-2-(8-cyclohexyl-2,3-dihydronaphthalen-1-yl)-N-[2-(9-methyl-9-phenylfluoren-4-yl)phenyl]aniline
CID 170302907
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]-2-dibenzofuran-1-yl-N-(3-dibenzothiophen-1-ylphenyl)aniline
CID 170300686

Frequently Asked Questions

What is the IUPAC name of 2-(8-cyclohexyl-2,3-dihydronaphthalen-1-yl)-N,N-bis(2-dibenzothiophen-1-ylphenyl)aniline?
The IUPAC name of 2-(8-cyclohexyl-2,3-dihydronaphthalen-1-yl)-N,N-bis(2-dibenzothiophen-1-ylphenyl)aniline (CID 170300776) is 2-(8-cyclohexyl-2,3-dihydronaphthalen-1-yl)-N,N-bis(2-dibenzothiophen-1-ylphenyl)aniline.
What is the SMILES notation for 2-(8-cyclohexyl-2,3-dihydronaphthalen-1-yl)-N,N-bis(2-dibenzothiophen-1-ylphenyl)aniline?
The canonical SMILES for 2-(8-cyclohexyl-2,3-dihydronaphthalen-1-yl)-N,N-bis(2-dibenzothiophen-1-ylphenyl)aniline is C1=c2cccc(C3CCCCC3)c2=C(c2ccccc2N(c2ccccc2-c2cccc3sc4ccccc4c23)c2ccccc2-c2cccc3sc4ccccc4c23)CC1.
What is the InChIKey of 2-(8-cyclohexyl-2,3-dihydronaphthalen-1-yl)-N,N-bis(2-dibenzothiophen-1-ylphenyl)aniline?
The InChIKey is XIQWWRCYCQORSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45NS2/c1-2-18-38(19-3-1)40-27-14-20-39-21-15-28-44(56(39)40)41-22-4-9-31-49(41)59(50-32-10-5-23-42(50)45-29-16-36-54-57(45)47-25-7-12-34-52(47)60-54)51-33-11-6-24-43(51)46-30-17-37-55-58(46)48-26-8-13-35-53(48)61-55/h4-14,16-17,20-27,29-38H,1-3,15,18-19,28H2.
What are the key properties of 2-(8-cyclohexyl-2,3-dihydronaphthalen-1-yl)-N,N-bis(2-dibenzothiophen-1-ylphenyl)aniline?
2-(8-cyclohexyl-2,3-dihydronaphthalen-1-yl)-N,N-bis(2-dibenzothiophen-1-ylphenyl)aniline has a molecular weight of 820.14 g/mol, XLogP of 16.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-cyclohexyl-2,3-dihydronaphthalen-1-yl)-N,N-bis(2-dibenzothiophen-1-ylphenyl)aniline is sourced from PubChem (CID 170300776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).