2,3,5,6-tetradeuterio-N-(4-dibenzothiophen-4-ylphenyl)-N,4-bis(4-naphthalen-1-ylphenyl)aniline

C56H37NS — CID 171451625

IUPAC2,3,5,6-tetradeuterio-N-(4-dibenzothiophen-4-ylphenyl)-N,4-bis(4-naphthalen-1-ylphenyl)aniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)c([2H])c([2H])c1-c1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C56H37NS/c1-3-14-48-40(10-1)12-7-17-50(48)42-24-22-38(23-25-42)39-26-32-45(33-27-39)57(46-34-28-43(29-35-46)51-18-8-13-41-11-2-4-15-49(41)51)47-36-30-44(31-37-47)52-19-9-20-54-53-16-5-6-21-55(53)58-56(52)54/h1-37H/i26D,27D,32D,33D
InChIKeyKCXKYYSMHBWUAD-SQQCOLCUSA-N
MW760.01 g/mol
LogP16.50
Rot. Bonds7

About 2,3,5,6-tetradeuterio-N-(4-dibenzothiophen-4-ylphenyl)-N,4-bis(4-naphthalen-1-ylphenyl)aniline

2,3,5,6-tetradeuterio-N-(4-dibenzothiophen-4-ylphenyl)-N,4-bis(4-naphthalen-1-ylphenyl)aniline (PubChem CID 171451625) has the molecular formula C56H37NS and a molecular weight of 760.01 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-N-(4-dibenzothiophen-4-ylphenyl)-N,4-bis(4-naphthalen-1-ylphenyl)aniline.

Molecular Properties

Compound Name2,3,5,6-tetradeuterio-N-(4-dibenzothiophen-4-ylphenyl)-N,4-bis(4-naphthalen-1-ylphenyl)aniline
PubChem CID171451625
Molecular FormulaC56H37NS
Molecular Weight760.01 g/mol
Exact Mass759.29
IUPAC Name2,3,5,6-tetradeuterio-N-(4-dibenzothiophen-4-ylphenyl)-N,4-bis(4-naphthalen-1-ylphenyl)aniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)c([2H])c([2H])c1-c1ccc(-c2cccc3ccccc23)cc1
InChIInChI=1S/C56H37NS/c1-3-14-48-40(10-1)12-7-17-50(48)42-24-22-38(23-25-42)39-26-32-45(33-27-39)57(46-34-28-43(29-35-46)51-18-8-13-41-11-2-4-15-49(41)51)47-36-30-44(31-37-47)52-19-9-20-54-53-16-5-6-21-55(53)58-56(52)54/h1-37H/i26D,27D,32D,33D
InChIKeyKCXKYYSMHBWUAD-SQQCOLCUSA-N
XLogP16.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.01
LogP ≤ 516.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,5,6-tetradeuterio-N-(3-dibenzothiophen-4-ylphenyl)-4-naphthalen-1-yl-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline
CID 168767262
N-(4-dibenzothiophen-4-ylphenyl)-9,9-diphenyl-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)fluoren-2-amine
CID 171451843
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
CID 59022060
3-dibenzothiophen-4-yl-N,N-bis(4-naphthalen-1-ylphenyl)aniline
CID 168766727
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline;4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 158485457
4-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59022057
3-dibenzothiophen-4-yl-N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767453
2,3,4,5,6-pentadeuterio-N-(3-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline
CID 168767653
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(4-naphthalen-1-yl-3-phenylphenyl)phenyl]-4-phenylaniline
CID 164831553
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-naphthalen-1-ylaniline
CID 170541933

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-N-(4-dibenzothiophen-4-ylphenyl)-N,4-bis(4-naphthalen-1-ylphenyl)aniline?
The IUPAC name of 2,3,5,6-tetradeuterio-N-(4-dibenzothiophen-4-ylphenyl)-N,4-bis(4-naphthalen-1-ylphenyl)aniline (CID 171451625) is 2,3,5,6-tetradeuterio-N-(4-dibenzothiophen-4-ylphenyl)-N,4-bis(4-naphthalen-1-ylphenyl)aniline.
What is the SMILES notation for 2,3,5,6-tetradeuterio-N-(4-dibenzothiophen-4-ylphenyl)-N,4-bis(4-naphthalen-1-ylphenyl)aniline?
The canonical SMILES for 2,3,5,6-tetradeuterio-N-(4-dibenzothiophen-4-ylphenyl)-N,4-bis(4-naphthalen-1-ylphenyl)aniline is [2H]c1c([2H])c(N(c2ccc(-c3cccc4ccccc34)cc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)c([2H])c([2H])c1-c1ccc(-c2cccc3ccccc23)cc1.
What is the InChIKey of 2,3,5,6-tetradeuterio-N-(4-dibenzothiophen-4-ylphenyl)-N,4-bis(4-naphthalen-1-ylphenyl)aniline?
The InChIKey is KCXKYYSMHBWUAD-SQQCOLCUSA-N. The full InChI is InChI=1S/C56H37NS/c1-3-14-48-40(10-1)12-7-17-50(48)42-24-22-38(23-25-42)39-26-32-45(33-27-39)57(46-34-28-43(29-35-46)51-18-8-13-41-11-2-4-15-49(41)51)47-36-30-44(31-37-47)52-19-9-20-54-53-16-5-6-21-55(53)58-56(52)54/h1-37H/i26D,27D,32D,33D.
What are the key properties of 2,3,5,6-tetradeuterio-N-(4-dibenzothiophen-4-ylphenyl)-N,4-bis(4-naphthalen-1-ylphenyl)aniline?
2,3,5,6-tetradeuterio-N-(4-dibenzothiophen-4-ylphenyl)-N,4-bis(4-naphthalen-1-ylphenyl)aniline has a molecular weight of 760.01 g/mol, XLogP of 16.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetradeuterio-N-(4-dibenzothiophen-4-ylphenyl)-N,4-bis(4-naphthalen-1-ylphenyl)aniline is sourced from PubChem (CID 171451625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).