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

C40H27NS — CID 168767653

IUPAC2,3,4,5,6-pentadeuterio-N-(3-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline
SMILES[2H]c1c([2H])c([2H])c(N(c2cccc(-c3cccc4c3sc3ccccc34)c2)c2c([2H])c([2H])c(-c3cccc4ccccc34)c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C40H27NS/c1-2-14-31(15-3-1)41(32-25-23-29(24-26-32)35-19-9-12-28-11-4-5-17-34(28)35)33-16-8-13-30(27-33)36-20-10-21-38-37-18-6-7-22-39(37)42-40(36)38/h1-27H/i1D,2D,3D,14D,15D,23D,24D,25D,26D
InChIKeyVUEKTWBZVKRJSD-MBCHCZFHSA-N
MW562.78 g/mol
LogP12.01
Rot. Bonds5

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

2,3,4,5,6-pentadeuterio-N-(3-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline (PubChem CID 168767653) has the molecular formula C40H27NS and a molecular weight of 562.78 g/mol. Its IUPAC name is 2,3,4,5,6-pentadeuterio-N-(3-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline.

Molecular Properties

Compound Name2,3,4,5,6-pentadeuterio-N-(3-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline
PubChem CID168767653
Molecular FormulaC40H27NS
Molecular Weight562.78 g/mol
Exact Mass562.24
IUPAC Name2,3,4,5,6-pentadeuterio-N-(3-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline
SMILES[2H]c1c([2H])c([2H])c(N(c2cccc(-c3cccc4c3sc3ccccc34)c2)c2c([2H])c([2H])c(-c3cccc4ccccc34)c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C40H27NS/c1-2-14-31(15-3-1)41(32-25-23-29(24-26-32)35-19-9-12-28-11-4-5-17-34(28)35)33-16-8-13-30(27-33)36-20-10-21-38-37-18-6-7-22-39(37)42-40(36)38/h1-27H/i1D,2D,3D,14D,15D,23D,24D,25D,26D
InChIKeyVUEKTWBZVKRJSD-MBCHCZFHSA-N
XLogP12.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.78
LogP ≤ 512.01
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
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
3-dibenzothiophen-4-yl-N,N-bis(4-naphthalen-1-ylphenyl)aniline
CID 168766727
3-dibenzothiophen-4-yl-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767655
2,3,5,6-tetradeuterio-N-(4-dibenzothiophen-4-ylphenyl)-N,4-bis(4-naphthalen-1-ylphenyl)aniline
CID 171451625
2,3,5,6-tetradeuterio-N-(3-dibenzothiophen-1-ylphenyl)-4-(3-naphthalen-1-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline
CID 168767708
N-(3-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 168766671
4-N-(3-dibenzothiophen-4-ylphenyl)-4-N-naphthalen-1-yl-1-N,1-N-diphenylbenzene-1,4-diamine
CID 121323913
9,9-diphenyl-N-(2,3,4,6-tetradeuterio-5-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)fluoren-2-amine
CID 168767093
6-N,12-N-bis(3-dibenzothiophen-4-ylphenyl)-6-N,12-N-bis(4-naphthalen-1-ylphenyl)chrysene-6,12-diamine
CID 58462056
N-(4-dibenzothiophen-4-ylphenyl)-9,9-diphenyl-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)fluoren-2-amine
CID 171451843
N-(3-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzofuran-2-amine
CID 168766762

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentadeuterio-N-(3-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline?
The IUPAC name of 2,3,4,5,6-pentadeuterio-N-(3-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline (CID 168767653) is 2,3,4,5,6-pentadeuterio-N-(3-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline.
What is the SMILES notation for 2,3,4,5,6-pentadeuterio-N-(3-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline?
The canonical SMILES for 2,3,4,5,6-pentadeuterio-N-(3-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline is [2H]c1c([2H])c([2H])c(N(c2cccc(-c3cccc4c3sc3ccccc34)c2)c2c([2H])c([2H])c(-c3cccc4ccccc34)c([2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of 2,3,4,5,6-pentadeuterio-N-(3-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline?
The InChIKey is VUEKTWBZVKRJSD-MBCHCZFHSA-N. The full InChI is InChI=1S/C40H27NS/c1-2-14-31(15-3-1)41(32-25-23-29(24-26-32)35-19-9-12-28-11-4-5-17-34(28)35)33-16-8-13-30(27-33)36-20-10-21-38-37-18-6-7-22-39(37)42-40(36)38/h1-27H/i1D,2D,3D,14D,15D,23D,24D,25D,26D.
What are the key properties of 2,3,4,5,6-pentadeuterio-N-(3-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline?
2,3,4,5,6-pentadeuterio-N-(3-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline has a molecular weight of 562.78 g/mol, XLogP of 12.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentadeuterio-N-(3-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline is sourced from PubChem (CID 168767653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).