3-dibenzothiophen-4-yl-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline

C50H33NS — CID 168767655

IUPAC3-dibenzothiophen-4-yl-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4cccc(-c5cccc6c5sc5ccccc56)c4)cc3)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C50H33NS/c1-3-17-42-34(11-1)13-8-20-44(42)36-25-29-39(30-26-36)51(40-31-27-37(28-32-40)45-21-9-14-35-12-2-4-18-43(35)45)41-16-7-15-38(33-41)46-22-10-23-48-47-19-5-6-24-49(47)52-50(46)48/h1-33H/i1D,3D,8D,11D,13D,17D,20D
InChIKeyVRUKFZXQWSSRAX-MUSXDCATSA-N
MW686.93 g/mol
LogP14.83
Rot. Bonds6

About 3-dibenzothiophen-4-yl-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline

3-dibenzothiophen-4-yl-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline (PubChem CID 168767655) has the molecular formula C50H33NS and a molecular weight of 686.93 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline
PubChem CID168767655
Molecular FormulaC50H33NS
Molecular Weight686.93 g/mol
Exact Mass686.28
IUPAC Name3-dibenzothiophen-4-yl-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4cccc(-c5cccc6c5sc5ccccc56)c4)cc3)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C50H33NS/c1-3-17-42-34(11-1)13-8-20-44(42)36-25-29-39(30-26-36)51(40-31-27-37(28-32-40)45-21-9-14-35-12-2-4-18-43(35)45)41-16-7-15-38(33-41)46-22-10-23-48-47-19-5-6-24-49(47)52-50(46)48/h1-33H/i1D,3D,8D,11D,13D,17D,20D
InChIKeyVRUKFZXQWSSRAX-MUSXDCATSA-N
XLogP14.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.93
LogP ≤ 514.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-dibenzothiophen-4-yl-N,N-bis(4-naphthalen-1-ylphenyl)aniline
CID 168766727
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
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)phenyl]-4-naphthalen-1-ylaniline
CID 170541933
2,3,4,5,6-pentadeuterio-N-(3-dibenzothiophen-4-ylphenyl)-N-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)aniline
CID 168767653
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
6-N,12-N-bis(3-dibenzothiophen-4-ylphenyl)-6-N,12-N-bis(4-naphthalen-1-ylphenyl)chrysene-6,12-diamine
CID 58462056
3-(2,3,4,6,7,8,9-heptadeuteriodibenzothiophen-1-yl)-N,N-bis(4-naphthalen-1-ylphenyl)aniline
CID 168767379
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)dibenzofuran-3-amine
CID 168767493
N-(4-dibenzothiophen-4-ylphenyl)-N-(3-naphthalen-1-ylphenyl)-6-phenyldibenzothiophen-4-amine
CID 167397362
2,3,5,6-tetradeuterio-N-(4-dibenzothiophen-4-ylphenyl)-N,4-bis(4-naphthalen-1-ylphenyl)aniline
CID 171451625
4-N-(3-dibenzothiophen-4-ylphenyl)-4-N-naphthalen-1-yl-1-N,1-N-diphenylbenzene-1,4-diamine
CID 121323913
N-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-naphthalen-1-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 168767516

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline?
The IUPAC name of 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) is 3-dibenzothiophen-4-yl-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline.
What is the SMILES notation for 3-dibenzothiophen-4-yl-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline?
The canonical SMILES for 3-dibenzothiophen-4-yl-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline is [2H]c1c([2H])c([2H])c2c(-c3ccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4cccc(-c5cccc6c5sc5ccccc56)c4)cc3)c([2H])c([2H])c([2H])c2c1[2H].
What is the InChIKey of 3-dibenzothiophen-4-yl-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline?
The InChIKey is VRUKFZXQWSSRAX-MUSXDCATSA-N. The full InChI is InChI=1S/C50H33NS/c1-3-17-42-34(11-1)13-8-20-44(42)36-25-29-39(30-26-36)51(40-31-27-37(28-32-40)45-21-9-14-35-12-2-4-18-43(35)45)41-16-7-15-38(33-41)46-22-10-23-48-47-19-5-6-24-49(47)52-50(46)48/h1-33H/i1D,3D,8D,11D,13D,17D,20D.
What are the key properties of 3-dibenzothiophen-4-yl-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline?
3-dibenzothiophen-4-yl-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline has a molecular weight of 686.93 g/mol, XLogP of 14.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dibenzothiophen-4-yl-N-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline is sourced from PubChem (CID 168767655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).