N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline

C58H38N2S — CID 168781344

IUPACN-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline
SMILESc1ccc(-c2ccccc2N(c2ccc(-c3ccc4c5ccc6ccccc6c5n(-c5ccccc5)c4c3)cc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C58H38N2S/c1-3-14-40(15-4-1)47-19-9-11-24-54(47)59(46-34-28-42(29-35-46)49-22-13-23-53-51-21-10-12-25-56(51)61-58(49)53)45-32-26-39(27-33-45)43-31-36-50-52-37-30-41-16-7-8-20-48(41)57(52)60(55(50)38-43)44-17-5-2-6-18-44/h1-38H
InChIKeyIGNSSZLOHJCZIQ-UHFFFAOYSA-N
MW795.02 g/mol
LogP16.78
Rot. Bonds7

About N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline

N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline (PubChem CID 168781344) has the molecular formula C58H38N2S and a molecular weight of 795.02 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline
PubChem CID168781344
Molecular FormulaC58H38N2S
Molecular Weight795.02 g/mol
Exact Mass794.28
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline
SMILESc1ccc(-c2ccccc2N(c2ccc(-c3ccc4c5ccc6ccccc6c5n(-c5ccccc5)c4c3)cc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1
InChIInChI=1S/C58H38N2S/c1-3-14-40(15-4-1)47-19-9-11-24-54(47)59(46-34-28-42(29-35-46)49-22-13-23-53-51-21-10-12-25-56(51)61-58(49)53)45-32-26-39(27-33-45)43-31-36-50-52-37-30-41-16-7-8-20-48(41)57(52)60(55(50)38-43)44-17-5-2-6-18-44/h1-38H
InChIKeyIGNSSZLOHJCZIQ-UHFFFAOYSA-N
XLogP16.78
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.02
LogP ≤ 516.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 168781429
N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 168781643
N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168781972
N-dibenzothiophen-1-yl-6-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168781396
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168781351
N-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168782012
N-naphthalen-2-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168782146
N-phenanthren-9-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168781823
4-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 168781565
N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]naphthalen-1-amine
CID 168781710
N-(4-dibenzothiophen-1-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 168781750
9-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(2-phenylphenyl)carbazol-2-amine
CID 130250239

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline (CID 168781344) is N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline is c1ccc(-c2ccccc2N(c2ccc(-c3ccc4c5ccc6ccccc6c5n(-c5ccccc5)c4c3)cc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline?
The InChIKey is IGNSSZLOHJCZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2S/c1-3-14-40(15-4-1)47-19-9-11-24-54(47)59(46-34-28-42(29-35-46)49-22-13-23-53-51-21-10-12-25-56(51)61-58(49)53)45-32-26-39(27-33-45)43-31-36-50-52-37-30-41-16-7-8-20-48(41)57(52)60(55(50)38-43)44-17-5-2-6-18-44/h1-38H.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline?
N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline has a molecular weight of 795.02 g/mol, XLogP of 16.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline is sourced from PubChem (CID 168781344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).