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

C50H33NS — CID 168767453

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

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

3-dibenzothiophen-4-yl-N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline (PubChem CID 168767453) has the molecular formula C50H33NS and a molecular weight of 686.93 g/mol. Its IUPAC name is 3-dibenzothiophen-4-yl-N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline.

Molecular Properties

Compound Name3-dibenzothiophen-4-yl-N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline
PubChem CID168767453
Molecular FormulaC50H33NS
Molecular Weight686.93 g/mol
Exact Mass686.28
IUPAC Name3-dibenzothiophen-4-yl-N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline
SMILES[2H]c1c([2H])c([2H])c2c([2H])c(-c3ccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4cccc(-c5cccc6c5sc5ccccc56)c4)cc3)c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C50H33NS/c1-2-12-38-32-39(23-22-34(38)10-1)35-24-28-41(29-25-35)51(42-30-26-37(27-31-42)45-18-8-13-36-11-3-4-16-44(36)45)43-15-7-14-40(33-43)46-19-9-20-48-47-17-5-6-21-49(47)52-50(46)48/h1-33H/i1D,2D,10D,12D,22D,23D,32D
InChIKeySQAAFYWHGMJOJL-ODBSSPBXSA-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-[4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline
CID 168767655
3-dibenzothiophen-4-yl-N,N-bis(4-naphthalen-1-ylphenyl)aniline
CID 168766727
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
2,3,5,6-tetradeuterio-N-(4-dibenzothiophen-4-ylphenyl)-N,4-bis(4-naphthalen-1-ylphenyl)aniline
CID 171451625
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)-N-(3-naphthalen-1-ylphenyl)-6-phenyldibenzothiophen-4-amine
CID 167397362
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-(4-phenylphenyl)aniline
CID 137392484
N-(3-dibenzothiophen-4-ylphenyl)-2-naphthalen-1-yl-N-(4-phenylphenyl)aniline
CID 168767151
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)dibenzofuran-3-amine
CID 168767493
N-(4-dibenzothiophen-2-ylphenyl)-3-(1,3,4,6,7,8,9-heptadeuteriodibenzofuran-2-yl)-N-(4-naphthalen-1-ylphenyl)aniline
CID 170535406

Frequently Asked Questions

What is the IUPAC name of 3-dibenzothiophen-4-yl-N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline?
The IUPAC name of 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) is 3-dibenzothiophen-4-yl-N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline.
What is the SMILES notation for 3-dibenzothiophen-4-yl-N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline?
The canonical SMILES for 3-dibenzothiophen-4-yl-N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline is [2H]c1c([2H])c([2H])c2c([2H])c(-c3ccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4cccc(-c5cccc6c5sc5ccccc56)c4)cc3)c([2H])c([2H])c2c1[2H].
What is the InChIKey of 3-dibenzothiophen-4-yl-N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline?
The InChIKey is SQAAFYWHGMJOJL-ODBSSPBXSA-N. The full InChI is InChI=1S/C50H33NS/c1-2-12-38-32-39(23-22-34(38)10-1)35-24-28-41(29-25-35)51(42-30-26-37(27-31-42)45-18-8-13-36-11-3-4-16-44(36)45)43-15-7-14-40(33-43)46-19-9-20-48-47-17-5-6-21-49(47)52-50(46)48/h1-33H/i1D,2D,10D,12D,22D,23D,32D.
What are the key properties of 3-dibenzothiophen-4-yl-N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline?
3-dibenzothiophen-4-yl-N-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-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-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)aniline is sourced from PubChem (CID 168767453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).