N-(4-dibenzothiophen-1-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)-N-[4-(2-phenylphenyl)phenyl]aniline

C64H42N2S — CID 168781750

IUPACN-(4-dibenzothiophen-1-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)-N-[4-(2-phenylphenyl)phenyl]aniline
SMILESc1ccc(-c2ccccc2-c2ccc(N(c3ccc(-c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c4)cc3)c3ccc(-c4cccc5sc6ccccc6c45)cc3)cc2)cc1
InChIInChI=1S/C64H42N2S/c1-3-14-44(15-4-1)53-19-9-10-20-54(53)46-28-36-51(37-29-46)65(52-38-30-47(31-39-52)55-23-13-25-62-63(55)59-22-11-12-24-61(59)67-62)50-34-26-43(27-35-50)48-33-40-57-58-41-32-45-16-7-8-21-56(45)64(58)66(60(57)42-48)49-17-5-2-6-18-49/h1-42H
InChIKeyOGJLAKIHTZIUDF-UHFFFAOYSA-N
MW871.12 g/mol
LogP18.44
Rot. Bonds8

About N-(4-dibenzothiophen-1-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)-N-[4-(2-phenylphenyl)phenyl]aniline

N-(4-dibenzothiophen-1-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)-N-[4-(2-phenylphenyl)phenyl]aniline (PubChem CID 168781750) has the molecular formula C64H42N2S and a molecular weight of 871.12 g/mol. Its IUPAC name is N-(4-dibenzothiophen-1-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)-N-[4-(2-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound NameN-(4-dibenzothiophen-1-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)-N-[4-(2-phenylphenyl)phenyl]aniline
PubChem CID168781750
Molecular FormulaC64H42N2S
Molecular Weight871.12 g/mol
Exact Mass870.31
IUPAC NameN-(4-dibenzothiophen-1-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)-N-[4-(2-phenylphenyl)phenyl]aniline
SMILESc1ccc(-c2ccccc2-c2ccc(N(c3ccc(-c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c4)cc3)c3ccc(-c4cccc5sc6ccccc6c45)cc3)cc2)cc1
InChIInChI=1S/C64H42N2S/c1-3-14-44(15-4-1)53-19-9-10-20-54(53)46-28-36-51(37-29-46)65(52-38-30-47(31-39-52)55-23-13-25-62-63(55)59-22-11-12-24-61(59)67-62)50-34-26-43(27-35-50)48-33-40-57-58-41-32-45-16-7-8-21-56(45)64(58)66(60(57)42-48)49-17-5-2-6-18-49/h1-42H
InChIKeyOGJLAKIHTZIUDF-UHFFFAOYSA-N
XLogP18.44
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.12
LogP ≤ 518.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-dibenzothiophen-2-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 168781954
N-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline
CID 168781993
N-[4-(3,4-diphenylphenyl)phenyl]-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-2-amine
CID 168781903
N-dibenzothiophen-1-yl-6-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168781396
4-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
CID 168782134
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-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]naphthalen-1-amine
CID 168781710
N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(8-phenylnaphthalen-1-yl)phenyl]naphthalen-2-amine
CID 168781705
7-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 168781883
4-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 168781565
N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline
CID 168781344

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)-N-[4-(2-phenylphenyl)phenyl]aniline?
The IUPAC name of N-(4-dibenzothiophen-1-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)-N-[4-(2-phenylphenyl)phenyl]aniline (CID 168781750) is N-(4-dibenzothiophen-1-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)-N-[4-(2-phenylphenyl)phenyl]aniline.
What is the SMILES notation for N-(4-dibenzothiophen-1-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)-N-[4-(2-phenylphenyl)phenyl]aniline?
The canonical SMILES for N-(4-dibenzothiophen-1-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)-N-[4-(2-phenylphenyl)phenyl]aniline is c1ccc(-c2ccccc2-c2ccc(N(c3ccc(-c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c4)cc3)c3ccc(-c4cccc5sc6ccccc6c45)cc3)cc2)cc1.
What is the InChIKey of N-(4-dibenzothiophen-1-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)-N-[4-(2-phenylphenyl)phenyl]aniline?
The InChIKey is OGJLAKIHTZIUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N2S/c1-3-14-44(15-4-1)53-19-9-10-20-54(53)46-28-36-51(37-29-46)65(52-38-30-47(31-39-52)55-23-13-25-62-63(55)59-22-11-12-24-61(59)67-62)50-34-26-43(27-35-50)48-33-40-57-58-41-32-45-16-7-8-21-56(45)64(58)66(60(57)42-48)49-17-5-2-6-18-49/h1-42H.
What are the key properties of N-(4-dibenzothiophen-1-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)-N-[4-(2-phenylphenyl)phenyl]aniline?
N-(4-dibenzothiophen-1-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)-N-[4-(2-phenylphenyl)phenyl]aniline has a molecular weight of 871.12 g/mol, XLogP of 18.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-1-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)-N-[4-(2-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 168781750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).