4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline

C54H33NS3 — CID 59022060

IUPAC4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
SMILESc1ccc2c(c1)sc1c(-c3ccc(N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)cccc12
InChIInChI=1S/C54H33NS3/c1-4-19-49-43(10-1)46-16-7-13-40(52(46)56-49)34-22-28-37(29-23-34)55(38-30-24-35(25-31-38)41-14-8-17-47-44-11-2-5-20-50(44)57-53(41)47)39-32-26-36(27-33-39)42-15-9-18-48-45-12-3-6-21-51(45)58-54(42)48/h1-33H
InChIKeyCBCKGFVDXJQZNW-UHFFFAOYSA-N
MW792.07 g/mol
LogP17.26
Rot. Bonds6

About 4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline

4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline (PubChem CID 59022060) has the molecular formula C54H33NS3 and a molecular weight of 792.07 g/mol. Its IUPAC name is 4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline.

Molecular Properties

Compound Name4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
PubChem CID59022060
Molecular FormulaC54H33NS3
Molecular Weight792.07 g/mol
Exact Mass791.18
IUPAC Name4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
SMILESc1ccc2c(c1)sc1c(-c3ccc(N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)cccc12
InChIInChI=1S/C54H33NS3/c1-4-19-49-43(10-1)46-16-7-13-40(52(46)56-49)34-22-28-37(29-23-34)55(38-30-24-35(25-31-38)41-14-8-17-47-44-11-2-5-20-50(44)57-53(41)47)39-32-26-36(27-33-39)42-15-9-18-48-45-12-3-6-21-51(45)58-54(42)48/h1-33H
InChIKeyCBCKGFVDXJQZNW-UHFFFAOYSA-N
XLogP17.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.07
LogP ≤ 517.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)aniline
CID 147438936
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
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-(4-dibenzothiophen-4-ylphenyl)-4-methylanilino)phenyl]phenyl]-4-methylaniline
CID 59022100
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118405906
4-dibenzothiophen-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-N-(4-dibenzothiophen-4-ylphenyl)aniline
CID 118406193
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-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 121261293
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 121261291
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-ethenylphenyl)aniline
CID 58568905

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline?
The IUPAC name of 4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline (CID 59022060) is 4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline.
What is the SMILES notation for 4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline?
The canonical SMILES for 4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline is c1ccc2c(c1)sc1c(-c3ccc(N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)cccc12.
What is the InChIKey of 4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline?
The InChIKey is CBCKGFVDXJQZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33NS3/c1-4-19-49-43(10-1)46-16-7-13-40(52(46)56-49)34-22-28-37(29-23-34)55(38-30-24-35(25-31-38)41-14-8-17-47-44-11-2-5-20-50(44)57-53(41)47)39-32-26-36(27-33-39)42-15-9-18-48-45-12-3-6-21-51(45)58-54(42)48/h1-33H.
What are the key properties of 4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline?
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline has a molecular weight of 792.07 g/mol, XLogP of 17.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline is sourced from PubChem (CID 59022060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).