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

C50H45NS — CID 170295795

IUPACN-(4-tert-butylphenyl)-2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)aniline
SMILESCC(C)(C)c1ccc(N(c2cccc(-c3cccc4sc5ccccc5c34)c2)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)cc1
InChIInChI=1S/C50H45NS/c1-50(2,3)37-29-31-38(32-30-37)51(39-20-11-19-36(33-39)41-24-14-28-47-49(41)44-22-8-10-27-46(44)52-47)45-26-9-7-21-42(45)43-25-13-18-35-17-12-23-40(48(35)43)34-15-5-4-6-16-34/h7-14,17-34H,4-6,15-16H2,1-3H3
InChIKeyQFBQDDGODSTUEO-UHFFFAOYSA-N
MW691.98 g/mol
LogP15.36
Rot. Bonds6

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

N-(4-tert-butylphenyl)-2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)aniline (PubChem CID 170295795) has the molecular formula C50H45NS and a molecular weight of 691.98 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)aniline.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)aniline
PubChem CID170295795
Molecular FormulaC50H45NS
Molecular Weight691.98 g/mol
Exact Mass691.33
IUPAC NameN-(4-tert-butylphenyl)-2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)aniline
SMILESCC(C)(C)c1ccc(N(c2cccc(-c3cccc4sc5ccccc5c34)c2)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)cc1
InChIInChI=1S/C50H45NS/c1-50(2,3)37-29-31-38(32-30-37)51(39-20-11-19-36(33-39)41-24-14-28-47-49(41)44-22-8-10-27-46(44)52-47)45-26-9-7-21-42(45)43-25-13-18-35-17-12-23-40(48(35)43)34-15-5-4-6-16-34/h7-14,17-34H,4-6,15-16H2,1-3H3
InChIKeyQFBQDDGODSTUEO-UHFFFAOYSA-N
XLogP15.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.98
LogP ≤ 515.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-dibenzothiophen-1-ylphenyl)-2-(4-phenylphenyl)aniline
CID 170296068
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
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
2-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)aniline
CID 170290633
N-(4-tert-butylphenyl)-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]dibenzothiophen-4-amine
CID 170295830
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]-4-dibenzothiophen-1-yl-2-methyl-N-(4-phenanthren-1-ylphenyl)aniline
CID 170301018
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-[2-(4-phenylphenyl)phenyl]dibenzothiophen-1-amine
CID 170296073
5-tert-butyl-N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-N,2-diphenylaniline
CID 170289420

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)aniline?
The IUPAC name of N-(4-tert-butylphenyl)-2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)aniline (CID 170295795) is N-(4-tert-butylphenyl)-2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)aniline.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)aniline?
The canonical SMILES for N-(4-tert-butylphenyl)-2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)aniline is CC(C)(C)c1ccc(N(c2cccc(-c3cccc4sc5ccccc5c34)c2)c2ccccc2-c2cccc3cccc(C4CCCCC4)c23)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)aniline?
The InChIKey is QFBQDDGODSTUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H45NS/c1-50(2,3)37-29-31-38(32-30-37)51(39-20-11-19-36(33-39)41-24-14-28-47-49(41)44-22-8-10-27-46(44)52-47)45-26-9-7-21-42(45)43-25-13-18-35-17-12-23-40(48(35)43)34-15-5-4-6-16-34/h7-14,17-34H,4-6,15-16H2,1-3H3.
What are the key properties of N-(4-tert-butylphenyl)-2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)aniline?
N-(4-tert-butylphenyl)-2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)aniline has a molecular weight of 691.98 g/mol, XLogP of 15.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-(8-cyclohexylnaphthalen-1-yl)-N-(3-dibenzothiophen-1-ylphenyl)aniline is sourced from PubChem (CID 170295795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).